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Cis-p-mentha-1.7.8-dien-2-ol
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpenoid
| Canonical Smiles | CC(=C)[C@H]1CCC(=C)[C@@H](C1)O |
|---|---|
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10+/m0/s1 |
| InChIKey | PNVTXOFNJFHXOK-VHSXEESVSA-N |
| Formula | C10H16O |
| HBA | 1 |
| HBD | 1 |
| MW | 152.24 |
| Rotatable Bonds | 1 |
| TPSA | 20.23 |
| LogP | 2.28 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 152.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eucalyptus astringens | Myrtaceae | Plantae | 1711162 |
| 2 | Eucalyptus bicostata | Myrtaceae | Plantae | 71272 |
| 3 | Eucalyptus cinerea | Myrtaceae | Plantae | 370640 |
| 4 | Eucalyptus lehmannii | Myrtaceae | Plantae | 376208 |
| 5 | Eucalyptus leucoxylon | Myrtaceae | Plantae | 34318 |
| 6 | Eucalyptus maidenii | Myrtaceae | Plantae | 183835 |
| 7 | Eucalyptus odorata | Myrtaceae | Plantae | 2660570 |
| 8 | Eucalyptus sideroxylon | Myrtaceae | Plantae | 1541731 |
Showing of synonyms
Cis-p-mentha-1.7.8-dien-2-ol
Cis-p-Mentha-1(7),8-dien-2-ol
13544-59-7
(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
DTXSID80423894
DTXCID40374732
22626-43-3
Pnvtxofnjfhxok-uhfffaoysa-n
Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1R,5S)-
CHEMBL507840
SCHEMBL11876152
EN300-25329529
(1R,5S)-2-Methylene-5-(prop-1-en-2-yl)cyclohexan-1-ol
(1R,5S)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol
No compound-protein relationship available.
SMILES: C=C1CCCCC1
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.6
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.7
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.81
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.22
- Plasma Protein Binding
- 44.24
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-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
- 9.13
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.93
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.81
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.78
- 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
- -1.05
- Rat (Acute)
- 1.72
- Rat (Chronic Oral)
- 1.86
- Fathead Minnow
- 3.85
- 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
- 221.3
- Hydration Free Energy
- -4.2
- Log(D) at pH=7.4
- 1.5
- Log(P)
- 3.13
- Log S
- -2.17
- Log(Vapor Pressure)
- -1.18
- Melting Point
- 39.83
- pKa Acid
- 11.57
- pKa Basic
- 6.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.9609 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 3 | 0.9317 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.9269 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.9227 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.9227 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9148 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.9143 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9073 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.9058 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.9035 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8955 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8710 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.8617 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 3 | 0.8307 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8204 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.8181 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.8159 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7979 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7944 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7920 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7916 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7870 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7860 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 2 | 0.7827 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7822 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7822 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7819 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7792 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7790 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7757 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7751 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7750 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 2 | 0.7739 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7735 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7735 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7731 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7723 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7723 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7717 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 3 | 0.7713 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7711 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7696 |
| Cholesterol oxidase | P22637 | CHOD_BREST | Brevibacterium sterolicum | 3 | 0.7684 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7673 |
| Androgen receptor | P19091 | ANDR_MOUSE | Mus musculus | 3 | 0.7667 |
| Gibberellin receptor GID1 | Q6L545 | GID1_ORYSJ | Oryza sativa subsp. japonica | 3 | 0.7664 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7656 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7650 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7650 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7647 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7640 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7639 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7638 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7637 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7631 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7631 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7631 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7628 |
| Multidrug transporter MdfA | P0AEY8 | MDFA_ECOLI | Escherichia coli | 3 | 0.7626 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7626 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7624 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7623 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7622 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7618 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7618 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7617 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7615 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7606 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7595 |
| Gibberellin receptor GID1A | Q9MAA7 | GID1A_ARATH | Arabidopsis thaliana | 3 | 0.7593 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7589 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7588 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7573 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7572 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.7569 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7565 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7560 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | P9WGR1 | INHA_MYCTU | Mycobacterium tuberculosis | 2 | 0.7560 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7555 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7553 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7545 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7540 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7535 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7532 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7531 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7531 |
| Corticosteroid-binding globulin | P31211 | CBG_RAT | Rattus norvegicus | 3 | 0.7530 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7530 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7526 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7520 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7517 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7510 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7496 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7491 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7488 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7478 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7462 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7460 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7459 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7451 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7450 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7443 |
| NPC intracellular cholesterol transporter 1 | O15118 | NPC1_HUMAN | Homo sapiens | 2 | 0.7442 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7404 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7363 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7339 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7334 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7328 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7327 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7326 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7306 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7303 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7300 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7299 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7284 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7269 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7268 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7261 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7257 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7227 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7215 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7186 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7171 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7151 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7142 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7141 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7140 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7139 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7135 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7098 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 2 | 0.7058 |
| Alcohol dehydrogenase 1C | P00326 | ADH1G_HUMAN | Homo sapiens | 2 | 0.7058 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7047 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7039 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7013 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7007 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7006 |