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15beta-hydroxy-3-oxo-28-friedelanoic acid
- Family: Plantae - Flacourtiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)[C@H](O)C[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)13-14-28(6)22-16-25(2,3)12-15-30(22,24(33)34)17-23(32)29(21,28)7/h18,20-23,32H,8-17H2,1-7H3,(H,33,34)/t18-,20+,21-,22-,23+,26+,27-,28-,29-,30-/m0/s1 |
| InChIKey | VJVOCBJMQUUJCD-DPLLIQEYSA-N |
| Formula | C30H48O4 |
| HBA | 3 |
| HBD | 2 |
| MW | 472.71 |
| Rotatable Bonds | 1 |
| TPSA | 74.6 |
| LogP | 6.49 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caloncoba welwitschii | Flacourtiaceae | Plantae | 2708920 |
Showing of synonyms
15beta-hydroxy-3-oxo-28-friedelanoic acid
- Douanla P, Tchuendem M, et al. (2018). Chemical Constituents of the Leaves of Caloncoba welwitschii Gilg.. Phytochemistry Letters, 2018, 23, 5-8. [View]
No compound-protein relationship available.
SMILES: C1CC(=O)CC(CC2)C1C3CCC(C4C23)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 472.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.42
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.83
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.81
- Plasma Protein Binding
- 100.73
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.65
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.43
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.07
- 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
- -121.82
- Rat (Acute)
- 2.37
- Rat (Chronic Oral)
- 1.54
- Fathead Minnow
- 3.7
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 491.84
- Hydration Free Energy
- -2.45
- Log(D) at pH=7.4
- 3.91
- Log(P)
- 5.2
- Log S
- -5.57
- Log(Vapor Pressure)
- -10.35
- Melting Point
- 286.12
- pKa Acid
- 5.44
- pKa Basic
- 8.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7910 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7185 |
| Angiotensin-converting enzyme | Q10714 | ACE_DROME | Drosophila melanogaster | 3 | 0.7072 |