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3beta-acetyl-16alpha,28alpha-dihydroxy-13beta,28-oxydooleanane
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)C[C@H]([C@@]1([C@H]3CC(C)(C)CC1)[C@@H](O2)O)O)C)C |
|---|---|
| InChI | InChI=1S/C32H52O5/c1-19(33)36-24-11-12-28(6)20(27(24,4)5)9-13-29(7)21(28)10-14-32-22-17-26(2,3)15-16-31(22,25(35)37-32)23(34)18-30(29,32)8/h20-25,34-35H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,28-,29+,30-,31+,32-/m0/s1 |
| InChIKey | LOMTYKPMRTVCDA-MLABLLHCSA-N |
| Formula | C32H52O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 516.76 |
| Rotatable Bonds | 1 |
| TPSA | 75.99 |
| LogP | 6.24 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 516.38 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
Showing of synonyms
3beta-acetyl-16alpha,28alpha-dihydroxy-13beta,28-oxydooleanane
No compound-protein relationship available.
SMILES: C1CCCC(C123)C4(OC2)C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 516.76 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.89
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.23
- Plasma Protein Binding
- 94.49
- 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
- Non-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
- 5.56
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.19
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.0
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.22
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -607.26
- Rat (Acute)
- 2.6
- Rat (Chronic Oral)
- 2.25
- Fathead Minnow
- 3.73
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 462.22
- Hydration Free Energy
- -3.03
- Log(D) at pH=7.4
- 5.92
- Log(P)
- 5.92
- Log S
- -6.33
- Log(Vapor Pressure)
- -8.71
- Melting Point
- 261.85
- pKa Acid
- 8.79
- pKa Basic
- 7.34
No predicted protein targets found for this compound.