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3-methoxyursolic acid
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpene
| Canonical Smiles | CO[C@]1(O)CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C31H50O4/c1-19-11-14-30(25(32)33)17-16-28(6)21(24(30)20(19)2)9-10-23-27(5)15-18-31(34,35-8)26(3,4)22(27)12-13-29(23,28)7/h9,19-20,22-24,34H,10-18H2,1-8H3,(H,32,33)/t19-,20+,22?,23-,24+,27+,28-,29-,30+,31-/m1/s1 |
| InChIKey | OKDBLJCYTKVVCD-CUVXTANGSA-N |
| Formula | C31H50O4 |
| HBA | 3 |
| HBD | 2 |
| MW | 486.74 |
| Rotatable Bonds | 2 |
| TPSA | 66.76 |
| LogP | 7.06 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 486.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tabernaemontana contorta | Apocynaceae | Plantae | 761060 |
Showing of synonyms
3-methoxyursolic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 486.74 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.32
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.850
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.930
- Plasma Protein Binding
- 94.91
- 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
- Inhibitor
Excretion
- Clearance
- 2.120
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.630
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.800
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.040
- 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
- -222.160
- Rat (Acute)
- 2.370
- Rat (Chronic Oral)
- 1.870
- Fathead Minnow
- 3.810
- 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
- 461.420
- Hydration Free Energy
- -2.620
- Log(D) at pH=7.4
- 4.720
- Log(P)
- 6.31
- Log S
- -6.31
- Log(Vapor Pressure)
- -9.33
- Melting Point
- 258.5
- pKa Acid
- 5.55
- pKa Basic
- 7.44
No predicted protein targets found for this compound.