(Z)-beta-ocimene - Compound Card

(Z)-beta-ocimene

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(Z)-beta-ocimene

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles C=C/C(=C\CC=C(C)C)/C
InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
InChIKey IHPKGUQCSIINRJ-NTMALXAHSA-N
Formula C10H16
HBA 0
HBD 0
MW 136.24
Rotatable Bonds 3
TPSA 0.0
LogP 3.48
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 136.13
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: 5320250
Chebi: 87574
Nmrshiftdb2: 60019006
Metabolights: MTBLC87574
CPRiL: 429769

No scaffolds available.

Antibacterial

Absorption

Caco-2 (logPapp)
-3.99
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.68
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.27

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.5
Plasma Protein Binding
15.64
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
8.86
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.34
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.22
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.32
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
0.48
Rat (Acute)
1.44
Rat (Chronic Oral)
1.85
Fathead Minnow
4.28
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
175.66
Hydration Free Energy
0.74
Log(D) at pH=7.4
2.41
Log(P)
4.43
Log S
-4.05
Log(Vapor Pressure)
-0.22
Melting Point
-39.94
pKa Acid
11.24
pKa Basic
8.78
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 0.9203
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9203
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8993
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8993
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8159
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8159
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8119
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8119
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8085
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8085
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7934
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7934
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7831
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7831
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7809
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7809
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7793
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7793
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7777
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7777
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7768
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7768
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7763
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7763
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7761
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7761
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7743
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7743
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7733
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7733
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7713
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7713
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7709
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7709
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7693
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7693
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7642
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7642
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7642
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7642
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7638
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7638
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7634
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7634
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7631
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7631
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7610
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7610
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7580
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7580
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7577
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7577
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7567
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7567
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7559
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7559
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7558
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7558
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7556
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7556
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7553
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7553
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7546
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7546
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7532
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7532
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7523
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7523
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7522
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7522
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7513
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7513
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7490
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7490
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7489
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7489
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7486
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7486
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7478
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7478
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7476
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7476
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7467
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7467
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7465
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7465
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7464
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7464
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7457
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7457
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7455
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7455
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7448
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7448
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7442
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7442
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7438
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7438
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7434
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7434
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7433
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7433
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7430
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7430
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7417
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7417
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
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7391
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7391
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7353
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7353
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7351
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7351
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7345
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7345
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7344
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7344
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7332
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7332
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7318
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7318
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7270
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7270
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7252
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7252
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7236
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7236
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7220
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7220
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7219
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7219
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7214
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7214
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7211
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7211
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7202
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7202
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7197
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7197
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7180
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7180
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7178
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7178
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7174
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7174
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7172
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7172
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7143
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7143
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7138
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7138
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7127
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7127
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7095
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7095
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7082
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7082
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7076
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7076
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7020
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7020
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7015
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7015

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