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Oleana-9(11):12-dien-3beta-ol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C)C |
|---|---|
| InChI | InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21?,22?,24-,27+,28-,29+,30+/m0/s1 |
| InChIKey | FNKOKHZCQSJJOQ-FSKLNQGISA-N |
| Formula | C30H48O |
| HBA | 1 |
| HBD | 1 |
| MW | 424.71 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 8.09 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 424.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Launaea arborescens | Asteraceae | Plantae | 43199 |
Showing of synonyms
Oleana-9(11):12-dien-3beta-ol
Pubchem:
162873506
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(=CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 424.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.48
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.78
- Plasma Protein Binding
- 85.11
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-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
- 9.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.37
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.16
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.2
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -31.2
- Rat (Acute)
- 2.54
- Rat (Chronic Oral)
- 1.44
- Fathead Minnow
- 4.27
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 403.33
- Hydration Free Energy
- -3.96
- Log(D) at pH=7.4
- 6.54
- Log(P)
- 8.12
- Log S
- -7.16
- Log(Vapor Pressure)
- -7.07
- Melting Point
- 235.67
- pKa Acid
- 12.45
- pKa Basic
- 7.57