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3beta,24-O-ethylidenyl-2alpha,19alpha-dihydroxyolean-12-en-28-oic acid
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Oleanane Triterpenoid
| Canonical Smiles | CC1OC[C@]2(C(O1)[C@H](O)C[C@]1(C2CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C(C)C(CC2)(C)C)C(=O)O)C)C)C |
|---|---|
| InChI | InChI=1S/C33H52O5/c1-19-25-21-9-10-24-29(5)17-22(34)26-30(6,18-37-20(2)38-26)23(29)11-12-32(24,8)31(21,7)14-16-33(25,27(35)36)15-13-28(19,3)4/h9,19-20,22-26,34H,10-18H2,1-8H3,(H,35,36)/t19?,20?,22-,23?,24-,25+,26?,29+,30-,31-,32-,33+/m1/s1 |
| InChIKey | DFUBDYGDEZDLFG-MOTIAMLASA-N |
| Formula | C33H52O5 |
| HBA | 4 |
| HBD | 2 |
| MW | 528.77 |
| Rotatable Bonds | 1 |
| TPSA | 75.99 |
| LogP | 6.83 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 528.38 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia brownii | Combretaceae | Plantae | 1548809 |
Showing of synonyms
3beta,24-O-ethylidenyl-2alpha,19alpha-dihydroxyolean-12-en-28-oic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)C6C(CC5)OCOC6
Level: 0
Mol. Weight: 528.77 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.46
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.9
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.02
- Plasma Protein Binding
- 97.05
- 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
- 3.24
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.99
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.12
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.36
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -1058.57
- Rat (Acute)
- 2.51
- Rat (Chronic Oral)
- 1.97
- Fathead Minnow
- 3.98
- 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
- 461.33
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.68
- Log(P)
- 6.14
- Log S
- -6.63
- Log(Vapor Pressure)
- -9.91
- Melting Point
- 286.82
- pKa Acid
- 5.49
- pKa Basic
- 7.14