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3beta, 25beta-dihydroxy-olean-12-en-28-oic acid
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | OC[C@]12CCC(C(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)(C)C)O |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20?,21?,22?,23?,27-,28-,29+,30-/m1/s1 |
| InChIKey | ZVNHGZQUXCHNLK-IVXCJOJQSA-N |
| Formula | C30H48O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 472.71 |
| Rotatable Bonds | 2 |
| TPSA | 77.76 |
| LogP | 6.21 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lantana montevidensis | Verbenaceae | Plantae | 1241423 |
Showing of synonyms
3beta, 25beta-dihydroxy-olean-12-en-28-oic acid
- Mohamed NM, Makboul MA, et al. (2015). New pentacyclic triterpenoid from the roots of Lantana montevidensis (spreng.) briq. cultivated in Egypt. Planta Medica,2015,81-PC22. [View]
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 472.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.5
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.75
- Plasma Protein Binding
- 75.09
- 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
- 3.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.21
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.38
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.03
- 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
- Toxic
- T. Pyriformis
- -138.11
- Rat (Acute)
- 2.47
- Rat (Chronic Oral)
- 2.5
- Fathead Minnow
- 4.0
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 462.43
- Hydration Free Energy
- -2.53
- Log(D) at pH=7.4
- 3.89
- Log(P)
- 5.69
- Log S
- -5.8
- Log(Vapor Pressure)
- -9.25
- Melting Point
- 286.12
- pKa Acid
- 5.31
- pKa Basic
- 8.42
No predicted protein targets found for this compound.