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2alpha,3alpha,24-trihydroxyolean-11,13(18)-dien-28-oic acid
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpene
| Canonical Smiles | OC[C@@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@@](CC[C@@]12C)(CCC(C3)(C)C)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7-8,20-23,31-33H,9-17H2,1-6H3,(H,34,35)/t20-,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 |
| InChIKey | LWXQQLXCKYQUCV-ZYIJNIEPSA-N |
| Formula | C30H46O5 |
| HBA | 4 |
| HBD | 4 |
| MW | 486.69 |
| Rotatable Bonds | 2 |
| TPSA | 97.99 |
| LogP | 5.1 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 486.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Angylocalyx oligophyllus | Leguminosae/Fabaceae | Plantae | 1295187 |
Showing of synonyms
2alpha,3alpha,24-trihydroxyolean-11,13(18)-dien-28-oic acid
- Kweka Wakeu B, Talla R, et al. (2022). Phytochemical analysis of the stems of Angylocalyx oligophyllus (Baker) Baker f. (Fabaceae). Biochemical Systematics and Ecology, 2022, 101, 104382. [View]
No compound-protein relationship available.
SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 486.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.93
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.39
- Plasma Protein Binding
- 89.99
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.85
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.06
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.98
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.87
- 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
- -203.48
- Rat (Acute)
- 2.62
- Rat (Chronic Oral)
- 2.98
- Fathead Minnow
- 3.95
- 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
- 476.73
- Hydration Free Energy
- -3.22
- Log(D) at pH=7.4
- 3.28
- Log(P)
- 4.39
- Log S
- -4.77
- Log(Vapor Pressure)
- -10.66
- Melting Point
- 256.16
- pKa Acid
- 4.92
- pKa Basic
- 7.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8193 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7506 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7036 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7005 |