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13beta-hydroxyabiet-8(14)-en-7-one
- Family: Plantae - Pinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Abietane Diterpene
| Canonical Smiles | O=C1CC2C(C)(C)CCC[C@@]2([C@@H]2C1=C[C@](O)(CC2)C(C)C)C |
|---|---|
| InChI | InChI=1S/C20H32O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15,17,22H,6-11H2,1-5H3/t15-,17?,19+,20+/m0/s1 |
| InChIKey | SWTZTWQASUSBIY-BCMWCWJPSA-N |
| Formula | C20H32O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 304.47 |
| Rotatable Bonds | 1 |
| TPSA | 37.3 |
| LogP | 4.52 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 304.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cedrus atlantica | Pinaceae | Plantae | 123597 |
Showing of synonyms
13beta-hydroxyabiet-8(14)-en-7-one
Pubchem:
162894740
No compound-protein relationship available.
SMILES: C1CCCC(C=12)C3C(CC2=O)CCCC3
Level: 0
Mol. Weight: 304.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.370
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.980
- Plasma Protein Binding
- 65.86
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 18.040
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.970
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.010
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.070
- 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
- 0.240
- Rat (Acute)
- 1.940
- Rat (Chronic Oral)
- 1.510
- Fathead Minnow
- 3.920
- 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
- 357.520
- Hydration Free Energy
- -4.000
- Log(D) at pH=7.4
- 4.580
- Log(P)
- 4.83
- Log S
- -4.4
- Log(Vapor Pressure)
- -5.36
- Melting Point
- 143.61
- pKa Acid
- 9.74
- pKa Basic
- 5.89