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Tr-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-UWVGGRQHSA-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
Tr-p-mentha-1.7.8-dien-2-ol
Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)-
102917-36-2
DTXSID90145570
DTXCID1068061
Trans-p-mentha-1(7),8-dien-2-ol
CHEMBL453674
SCHEMBL12900963
PNVTXOFNJFHXOK-UWVGGRQHSA-N
No compound-protein relationship available.
SMILES: C=C1CCCCC1
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.59
- 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
- 44.34
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- 0.99
- 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
- 3.8
- 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
- -1.03
- Rat (Acute)
- 1.72
- Rat (Chronic Oral)
- 1.85
- 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
- 220.5
- Hydration Free Energy
- -4.25
- Log(D) at pH=7.4
- 1.5
- Log(P)
- 2.91
- Log S
- -2.07
- Log(Vapor Pressure)
- -1.16
- Melting Point
- 43.76
- pKa Acid
- 11.65
- pKa Basic
- 6.94
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9258 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.9145 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.9023 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.9015 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 3 | 0.8645 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.8571 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.8561 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.8532 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8394 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8047 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7982 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7977 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7957 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 2 | 0.7885 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7861 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7851 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7826 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7783 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7774 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7740 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7718 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7699 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7681 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7669 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7666 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7663 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7660 |
| NPC intracellular cholesterol transporter 1 | O15118 | NPC1_HUMAN | Homo sapiens | 2 | 0.7656 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7651 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7642 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7635 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7634 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7615 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7613 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7592 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7589 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7575 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7565 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7563 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7561 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 3 | 0.7555 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7549 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7539 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7533 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7531 |
| Androgen receptor | P19091 | ANDR_MOUSE | Mus musculus | 3 | 0.7531 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7529 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7527 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7524 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7521 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7506 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7495 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7490 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7489 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7484 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7482 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7481 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7477 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7469 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7456 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7454 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7446 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7444 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7440 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7427 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7424 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7416 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7415 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7407 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7402 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7394 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7390 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7368 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7356 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7337 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7324 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7324 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7321 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7319 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7272 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7272 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7268 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.7245 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7219 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7218 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7212 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7211 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7206 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7159 |
| Multidrug transporter MdfA | P0AEY8 | MDFA_ECOLI | Escherichia coli | 3 | 0.7151 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7133 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7131 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7111 |
| Gibberellin receptor GID1 | Q6L545 | GID1_ORYSJ | Oryza sativa subsp. japonica | 3 | 0.7109 |
| Gibberellin receptor GID1A | Q9MAA7 | GID1A_ARATH | Arabidopsis thaliana | 3 | 0.7098 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7094 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 2 | 0.7088 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7081 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7074 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7056 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7037 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7034 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7031 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7025 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7013 |