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Olean-18-ene-1beta,2alpha,3beta-triol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O[C@@H]1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-25(2)13-14-27(5)15-16-28(6)18(19(27)17-25)9-10-21-29(28,7)12-11-20-26(3,4)23(32)22(31)24(33)30(20,21)8/h17-18,20-24,31-33H,9-16H2,1-8H3/t18-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1 |
| InChIKey | SDAQBJOSOIAUDF-NUZKWDMXSA-N |
| Formula | C30H50O3 |
| HBA | 3 |
| HBD | 3 |
| MW | 458.73 |
| Rotatable Bonds | 0 |
| TPSA | 60.69 |
| LogP | 6.11 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 458.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia barrelieri | Lamiaceae | Plantae | 2886697 |
Showing of synonyms
Olean-18-ene-1beta,2alpha,3beta-triol
Pubchem:
162845391
Zinc:
ZINC000238788168
No compound-protein relationship available.
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 458.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.56
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 91.62
- 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
- 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
- 8.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.93
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.22
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.52
- 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
- -75.13
- Rat (Acute)
- 2.84
- Rat (Chronic Oral)
- 2.29
- Fathead Minnow
- 3.78
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 411.73
- Hydration Free Energy
- -3.1
- Log(D) at pH=7.4
- 5.79
- Log(P)
- 7.07
- Log S
- -5.83
- Log(Vapor Pressure)
- -9.47
- Melting Point
- 245.92
- pKa Acid
- 10.19
- pKa Basic
- 7.32