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3beta,28alpha-dihydroxy-16-oxo-13beta,28-oxydooleanane
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)[C@@H](O2)O)C)C |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-24(2)14-15-29-20(16-24)30(34-23(29)33)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)17-22(29)32/h18-21,23,31,33H,8-17H2,1-7H3/t18-,19+,20+,21-,23+,26-,27+,28-,29+,30-/m0/s1 |
| InChIKey | LRSOAEKMGBDUQF-VKAYOUPNSA-N |
| Formula | C30H48O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 472.71 |
| Rotatable Bonds | 0 |
| TPSA | 66.76 |
| LogP | 5.88 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
Showing of synonyms
3beta,28alpha-dihydroxy-16-oxo-13beta,28-oxydooleanane
No compound-protein relationship available.
SMILES: C1CCCC(C123)C4(OC2)C(CC3=O)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 472.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.53
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.35
- Plasma Protein Binding
- 86.9
- 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
- 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
- 11.49
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.12
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.81
- 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
- Toxic
- T. Pyriformis
- -165.06
- Rat (Acute)
- 2.27
- Rat (Chronic Oral)
- 1.66
- Fathead Minnow
- 3.8
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 476.13
- Hydration Free Energy
- -2.69
- Log(D) at pH=7.4
- 5.69
- Log(P)
- 5.85
- Log S
- -5.79
- Log(Vapor Pressure)
- -8.69
- Melting Point
- 264.25
- pKa Acid
- 8.55
- pKa Basic
- 7.16
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7108 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7108 |