(E)-ocimenone - Compound Card

(E)-ocimenone

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(E)-ocimenone

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles C=C/C(=C/C(=O)C=C(C)C)/C
InChI InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7+
InChIKey XUINKEIPBTYUJP-VQHVLOKHSA-N
Formula C10H14O
HBA 1
HBD 0
MW 150.22
Rotatable Bonds 3
TPSA 17.07
LogP 2.65
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.3
Exact Mass 150.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tagetes minuta Asteraceae Plantae 169607

Showing of synonyms

  • Gakuubi MM, Wagacha JM, et al. (2016). Chemical composition and Antibacterial activity of essential oils of Tagetes minuta (Asteraceae) against selected plant pathogenic bacteria.. International Journal of Microbiology,2016,2016,7352509. [View] [PubMed]
Pubchem: 6428431
Nmrshiftdb2: 60031774

No compound-protein relationship available.

No scaffolds available.

Antibacterial

Absorption

Caco-2 (logPapp)
-4.01
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.69
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.85

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.18
Plasma Protein Binding
24.72
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.2
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.67
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.32
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
3.94
Rat (Acute)
1.61
Rat (Chronic Oral)
1.84
Fathead Minnow
4.42
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
228.79
Hydration Free Energy
-3.53
Log(D) at pH=7.4
1.85
Log(P)
3.18
Log S
-2.12
Log(Vapor Pressure)
-1.04
Melting Point
29.12
pKa Acid
10.43
pKa Basic
5.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8955
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8955
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8545
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8545
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8514
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8514
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8101
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8101
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8025
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8025
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8025
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8025
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7978
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7978
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7919
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7919
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7912
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7912
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7894
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7894
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7882
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7882
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7874
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7874
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7864
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7864
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7862
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7862
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7858
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7858
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7848
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7848
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7803
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7803
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7798
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7798
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7795
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7795
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7794
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7794
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7788
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7788
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7787
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7787
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7783
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7783
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7781
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7781
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7781
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7781
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7780
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7780
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7766
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7766
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7758
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7758
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7745
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7745
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7737
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7737
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7732
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7732
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7716
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7716
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7708
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7708
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7705
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7705
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7694
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7694
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7693
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7693
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7685
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7685
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7684
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7684
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7683
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7683
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7667
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7667
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7653
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7653
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7642
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7642
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7637
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7637
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7624
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7624
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7605
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7605
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7600
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7600
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7600
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7600
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7596
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7596
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7585
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7585
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7582
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7582
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7580
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7580
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7569
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7569
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7560
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7560
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7554
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7554
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7535
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7535
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7524
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7524
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7507
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7507
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7505
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7505
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7491
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7491
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7489
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7489
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7485
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7485
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7476
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7476
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7459
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7459
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7451
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7451
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7451
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7451
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7434
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7434
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7405
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7405
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7388
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7388
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7370
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7370
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7367
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7367
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7337
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7337
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7324
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7324
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7296
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7296
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7293
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7293
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7263
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7263
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7228
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7228
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7172
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7172
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7165
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7165
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7161
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7161
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7152
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7152
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7141
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7141
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7138
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7138
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7125
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7125
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7095
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7095
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7071
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7071
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7040
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7040
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7017
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7017
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7015
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7015
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7011
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7011
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7008
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7008

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