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3-oxo-12-oleanen-28-oic acid
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | O=C1CC(C)(C)C2[C@@](C1)(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3CC(C)(C)CC1)C(=O)O |
|---|---|
| InChI | InChI=1S/C30H46O3/c1-25(2)12-14-30(24(32)33)15-13-28(6)20(21(30)18-25)8-9-23-27(5)17-19(31)16-26(3,4)22(27)10-11-29(23,28)7/h8,21-23H,9-18H2,1-7H3,(H,32,33)/t21-,22?,23-,27+,28-,29-,30+/m1/s1 |
| InChIKey | RHPBUWJZKONKCT-KEXFLOOOSA-N |
| Formula | C30H46O3 |
| HBA | 2 |
| HBD | 1 |
| MW | 454.7 |
| Rotatable Bonds | 1 |
| TPSA | 54.37 |
| LogP | 7.44 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 454.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ekebergia benguelensis | Meliaceae | Plantae | 2984687 |
Showing of synonyms
3-oxo-12-oleanen-28-oic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCC(=O)C5
Level: 0
Mol. Weight: 454.7 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.670
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.260
- Plasma Protein Binding
- 90.83
- 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
- 3.810
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.350
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.780
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.450
- 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
- -68.440
- Rat (Acute)
- 2.270
- Rat (Chronic Oral)
- 2.140
- Fathead Minnow
- 3.930
- 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
- 478.130
- Hydration Free Energy
- -3.380
- Log(D) at pH=7.4
- 4.730
- Log(P)
- 6.62
- Log S
- -6.35
- Log(Vapor Pressure)
- -8.52
- Melting Point
- 262.97
- pKa Acid
- 5.26
- pKa Basic
- 8.0