Select a section from the left sidebar
13-hydroxy-3-oxo-olean-11-en-28-oic acid
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | OC(=O)[C@]12CC[C@@]3(C(C2CC(CC1)(C)C)(O)C=CC1[C@@]3(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C |
|---|---|
| InChI | InChI=1S/C30H46O4/c1-24(2)14-16-29(23(32)33)17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,34)21(29)18-24/h9,13,19-21,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/t19?,20?,21?,26-,27+,28-,29-,30?/m0/s1 |
| InChIKey | NFXOTMZBYZYFBR-ZNKFUYKASA-N |
| Formula | C30H46O4 |
| HBA | 3 |
| HBD | 2 |
| MW | 470.69 |
| Rotatable Bonds | 1 |
| TPSA | 74.6 |
| LogP | 6.41 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 470.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lantana montevidensis | Verbenaceae | Plantae | 1241423 |
Showing of synonyms
13-hydroxy-3-oxo-olean-11-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: C1C(=O)CCC2C1CCC(C23)C4C(C=C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 470.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.52
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.72
- Plasma Protein Binding
- 84.91
- 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
- Non-Inhibitor
Excretion
- Clearance
- 3.59
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.9
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.55
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.42
- 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
- -110.19
- Rat (Acute)
- 2.32
- Rat (Chronic Oral)
- 2.06
- Fathead Minnow
- 3.98
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 465.06
- Hydration Free Energy
- -2.6
- Log(D) at pH=7.4
- 4.07
- Log(P)
- 5.38
- Log S
- -5.84
- Log(Vapor Pressure)
- -8.65
- Melting Point
- 285.08
- pKa Acid
- 4.63
- pKa Basic
- 7.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8821 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8821 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.8754 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.8754 |