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T-cadinol
- Family: Plantae - Burseraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC1=C[C@@H]2[C@@H](CC1)[C@@](C)(O)CC[C@H]2C(C)C |
|---|---|
| InChI | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 |
| InChIKey | LHYHMMRYTDARSZ-XQLPTFJDSA-N |
| Formula | C15H26O |
| HBA | 1 |
| HBD | 1 |
| MW | 222.37 |
| Rotatable Bonds | 1 |
| TPSA | 20.23 |
| LogP | 3.78 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 222.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Commiphora molmol | Burseraceae | Plantae | 318982 |
| 2 | Chrysanthemum viscidehirtum | Asteraceae | Plantae | 13422 |
| 3 | Chrysanthemum macrocarpum | Asteraceae | Plantae | 13422 |
| 4 | Commiphora kua | Burseraceae | Plantae | 246356 |
Showing of synonyms
T-cadinol
Cedrelanol
Tau-Cadinol
5937-11-1
T Cadinol
Epi-alpha-Cadinol
(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
10-Epi-alpha-Cadinol
10beta-cadin-4-en-10-ol
Epi-Cadinol
10-Epicadinol
SCHEMBL3679160
CHEMBL2228955
CHEBI:138042
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-(1alpha,4alpha,4aalpha,8abeta))-
HY-N12788
10betaH-Cadin-4-en-10-ol (8CI)
CS-1050903
C21695
G89208
Q67865683
(1S,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
- Khallouki F, Hmamouchi MH, et al. (2000). Antibacterial and molluscicidal activities of the essential oil of Chrysanthemum viscidehirtum. Fitoterapia,2000,71,544-546. [View] [PubMed]
- Rahman MM, Garvey M, et al. (2008). Antibacterial terpenes from the oleo-resin of Commiphora molmol (Engl.). Phytotherapy Research,2008,22(10),1356-1360. [View] [PubMed]
- Boutaghane N, Kabouche A, et al. (2008). Composition of the essential oil of Chrysanthemum macrocarpum from Algeria. Chemistry of Natural Compounds,2008,44(6),817-818. [View]
- Dekebo A, Dagne E, et al. (2002). Two octanordammarane triterpenes from Commiphora kua. Phytochemistry,2002,59(4),399-403. [View] [PubMed]
Pubchem:
160799
Cas:
5937-11-1
Zinc:
ZINC000005767672
Chebi:
138042
Nmrshiftdb2:
80004302
Metabolights:
MTBLC138042
Chembl:
CHEMBL2228955
CPRiL:
245590
SMILES: C1=CCCC(C12)CCCC2
Level: 0
Mol. Weight: 222.37 g/mol
Antibacterial
Molluscicidal
Absorption
- Caco-2 (logPapp)
- -4.67
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.15
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 50.82
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 13.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.41
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.23
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.28
- 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
- 1.0
- Rat (Acute)
- 1.58
- Rat (Chronic Oral)
- 1.52
- 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
- 285.35
- Hydration Free Energy
- -2.85
- Log(D) at pH=7.4
- 3.79
- Log(P)
- 4.79
- Log S
- -4.24
- Log(Vapor Pressure)
- -2.48
- Melting Point
- 87.12
- pKa Acid
- 11.95
- pKa Basic
- 8.71