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3beta,16alpha-di-O-acetyl-13beta,28-epoxyoleanane
- 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)CO2)OC(=O)C)C)C |
|---|---|
| InChI | InChI=1S/C34H54O5/c1-21(35)38-26-12-13-30(7)23(29(26,5)6)10-14-31(8)24(30)11-15-34-25-18-28(3,4)16-17-33(25,20-37-34)27(39-22(2)36)19-32(31,34)9/h23-27H,10-20H2,1-9H3/t23-,24+,25+,26-,27+,30-,31+,32-,33+,34-/m0/s1 |
| InChIKey | ZKWCXYQXTFXICY-SDZBBUGWSA-N |
| Formula | C34H54O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 542.8 |
| Rotatable Bonds | 2 |
| TPSA | 61.83 |
| LogP | 7.49 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 542.4 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
Showing of synonyms
3beta,16alpha-di-O-acetyl-13beta,28-epoxyoleanane
No compound-protein relationship available.
SMILES: C1CCCC(C123)C4(OC2)C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 542.8 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.8
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.66
- Plasma Protein Binding
- 93.92
- 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
- 6.16
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.31
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.9
- 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
- -1581.04
- Rat (Acute)
- 1.79
- Rat (Chronic Oral)
- 1.93
- Fathead Minnow
- 6.16
- 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
- 469.69
- Hydration Free Energy
- -2.86
- Log(D) at pH=7.4
- 6.35
- Log(P)
- 6.99
- Log S
- -7.31
- Log(Vapor Pressure)
- -8.1
- Melting Point
- 229.04
- pKa Acid
- 11.32
- pKa Basic
- 7.49