P-mentha-1,3,8-triene - Compound Card

P-mentha-1,3,8-triene

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P-mentha-1,3,8-triene

Structure
Zoomed Structure
  • Family: Plantae - Apiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles CC1=CC=C(CC1)C(=C)C
InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3
InChIKey XNMPFDIYAMOYRM-UHFFFAOYSA-N
Formula C10H14
HBA 0
HBD 0
MW 134.22
Rotatable Bonds 1
TPSA 0.0
LogP 3.23
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 134.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Petroselinum crispum Apiaceae Plantae 4043

Showing of synonyms

  • MacLeod AJ, Snyder CH, et al. (1985). Volatile aroma constituents of parsley leaves. Phytochemistry,1985,24(11),2623-2627. [View]
Pubchem: 176983
Chebi: 89242
Nmrshiftdb2: 60019649
Metabolights: MTBLC89242

No compound-protein relationship available.

Structure

SMILES: C1=CCCC=C1

Level: 0

Mol. Weight: 134.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.72
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.18

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.52
Plasma Protein Binding
7.19
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
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
9.94
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.97
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.01
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.62
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
3.7
Rat (Acute)
1.83
Rat (Chronic Oral)
1.95
Fathead Minnow
4.06
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
185.51
Hydration Free Energy
-0.5
Log(D) at pH=7.4
2.08
Log(P)
3.77
Log S
-3.47
Log(Vapor Pressure)
-
Melting Point
-23.67
pKa Acid
11.22
pKa Basic
7.26
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 0.8740
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8740
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8713
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8713
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8122
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8122
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8071
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8071
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8008
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8008
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.8004
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.8004
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7998
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7998
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7992
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7992
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7978
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7978
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7969
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7969
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7968
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7968
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7963
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7963
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7963
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7963
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7941
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7941
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7940
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7940
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7918
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7918
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7913
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7913
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
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7900
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7900
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7889
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7889
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7874
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7874
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7845
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7845
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7836
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7836
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7810
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7810
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7801
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7801
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7800
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7800
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7775
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7775
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7774
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7774
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7762
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7762
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7760
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7760
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7749
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7749
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7746
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7746
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7742
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7742
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7741
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7741
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7737
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7737
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7711
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7711
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7709
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7709
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7706
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7706
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7699
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7699
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7691
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7691
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7682
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7682
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7675
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7675
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7659
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7659
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7643
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7643
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7628
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7628
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7626
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7626
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7597
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7597
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7573
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7573
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7561
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7561
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7545
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7545
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7517
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7517
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7504
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7504
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7491
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7491
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7488
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7488
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7478
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7478
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7457
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7457
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7452
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7452
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7431
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7431
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7419
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7419
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7410
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7410
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7409
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7409
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7406
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7406
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7395
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7395
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7372
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7372
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7329
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7329
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7323
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7323
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7211
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7211
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7198
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7198
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7176
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7176
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7170
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7170
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7169
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7169
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7153
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7153
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7143
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7143
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7132
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7132
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7098
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7098
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7094
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7094
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7087
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7087
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7083
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7083
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7052
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7052
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7039
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7039
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7016
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7016

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