Select a section from the left sidebar
Trans-pinocarveol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | C=C1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C |
|---|---|
| InChI | InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1 |
| InChIKey | LCYXQUJDODZYIJ-VGMNWLOBSA-N |
| Formula | C10H16O |
| HBA | 1 |
| HBD | 1 |
| MW | 152.24 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 1.97 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 152.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 2 | Artemisia herba | Asteraceae | Plantae | 268028 |
Showing of synonyms
Trans-pinocarveol
19894-98-5
(1r,3s,5r)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Pinocarveol, trans-(+)-
1674-08-4
[1R-(1alpha,3beta,5alpha)]-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol
Pinocarveol, trans-(+/-)-
20ZI248IAP
993483H55R
(1R,3S,5R)-3-Hydroxy-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
(1alpha,3alpha,5alpha)-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol
(1alpha,3alpha,5alpha)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol
(1R-(1alpha,3beta,5alpha))-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol
UNII-20ZI248IAP
2(10)-Pinen-3-ol, trans-
UNII-993483H55R
Trans-Isopinocarveol
EINECS 216-813-0
EINECS 243-410-7
(+)-PINOCARVEOL
D-TRANS-PINOCARVEOL
PINOCARVEOL, TRANS-
TRANS-(+)-PINOCARVEOL
SCHEMBL14484474
LCYXQUJDODZYIJ-VGMNWLOBSA-N
DTXSID301339508
(-)-trans-2(10)-Pinen-3-ol
(1R)-(+)-TRANS-PINOCARVEOL
AKOS026742394
FEMA NO. 3587, TRANS-(+)-
NS00123093
FEMA NO. 3587, TRANS-(+/-)-
BICYCLO(3.1.(+/-)-TRANS-PINOCARVEOL
EN300-183424
(1S,3R,5S)-(-)-2(10)-Pinen-3-ol
2(10)-PINEN-3-OL, (1R,3S,5R)-(+)-
BICYCLO(3.1.1)HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-, (1R,3S,5R)-
BICYCLO(3.1.1)HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-, (1R,3S,5R)-REL-
BICYCLO(3.1.1)HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-, (1.ALPHA.,3.ALPHA.,5.ALPHA.)-
BICYCLO(3.1.1)HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-, (1R-(1.ALPHA.,3.ALPHA.,5.ALPHA.))-
- Giordani R, Hadef Y, et al. (2008). Compositions and antifungal activities of essential oils of some Algerian aromatic plants.. Fitoterapia,2008,79,199 -203. [View] [PubMed]
- Belhattab R, Amor L, et al. (2014). Essential oil from Artemisia herba-alba Asso grown wild in Algeria: variability assessment and comparison with an updated literature survey.. Arabian Journal of Chemistry,2014,7,243-251. [View]
No compound-protein relationship available.
SMILES: C=C1CCC(C2)CC12
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.71
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.87
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.32
- Plasma Protein Binding
- 37.65
- 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
- Non-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
- 12.54
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.99
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.03
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.09
- 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
- -1.71
- Rat (Acute)
- 2.13
- Rat (Chronic Oral)
- 1.53
- Fathead Minnow
- 3.8
- 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
- 210.57
- Hydration Free Energy
- -3.5
- Log(D) at pH=7.4
- 1.78
- Log(P)
- 2.82
- Log S
- -2.03
- Log(Vapor Pressure)
- -1.58
- Melting Point
- 48.93
- pKa Acid
- 10.38
- pKa Basic
- 8.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8598 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8598 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7434 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7434 |