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3beta-acetyl-28-hydroxy-16-oxo-12-oleanene
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | OC[C@@]12CCC(C[C@H]2[C@@]2([C@](CC1=O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C)(C)C |
|---|---|
| InChI | InChI=1S/C33H54O4/c1-21(35)37-26-12-13-29(6)22(28(26,4)5)10-14-30(7)23(29)11-15-31(8)24-18-27(2,3)16-17-33(24,20-34)25(36)19-32(30,31)9/h22-24,26,34H,10-20H2,1-9H3/t22-,23+,24-,26-,29-,30+,31+,32-,33+/m0/s1 |
| InChIKey | GMBXUYNRMKYALA-PZUKIFJZSA-N |
| Formula | C33H54O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 514.79 |
| Rotatable Bonds | 2 |
| TPSA | 63.6 |
| LogP | 7.36 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 514.4 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
Showing of synonyms
3beta-acetyl-28-hydroxy-16-oxo-12-oleanene
No compound-protein relationship available.
SMILES: C1CCCC(C12)C3C(CC2=O)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 514.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.86
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.85
- Plasma Protein Binding
- 93.9
- 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
- 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
- 6.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.48
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.94
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.63
- 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
- Safe
- T. Pyriformis
- -421.92
- Rat (Acute)
- 1.89
- Rat (Chronic Oral)
- 1.74
- Fathead Minnow
- 3.83
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 502.57
- Hydration Free Energy
- -2.98
- Log(D) at pH=7.4
- 6.64
- Log(P)
- 6.39
- Log S
- -6.57
- Log(Vapor Pressure)
- -9.04
- Melting Point
- 258.99
- pKa Acid
- 10.26
- pKa Basic
- 6.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8405 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8405 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7593 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7593 |