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3beta,27-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside-3-sulfate ester
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@@H]1O[C@H](OC(=O)[C@@]23CCC(CC3C3=CCC4[C@@]([C@@]3(CC2)CO)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)OS(=O)(=O)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C36H58O12S/c1-31(2)13-14-35(30(42)47-29-28(41)27(40)26(39)22(18-37)46-29)15-16-36(19-38)20(21(35)17-31)7-8-24-33(5)11-10-25(48-49(43,44)45)32(3,4)23(33)9-12-34(24,36)6/h7,21-29,37-41H,8-19H2,1-6H3,(H,43,44,45)/t21?,22-,23?,24?,25-,26-,27+,28-,29+,33-,34+,35-,36-/m0/s1 |
| InChIKey | VNYJXEZBENRFLV-WEGNABSSSA-N |
| Formula | C36H58O12S |
| HBA | 11 |
| HBD | 6 |
| MW | 714.92 |
| Rotatable Bonds | 6 |
| TPSA | 200.28 |
| LogP | 3.29 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 714.36 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Fagonia arabica | Zygophyllaceae | Plantae | 291457 |
Showing of synonyms
3beta,27-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside-3-sulfate ester
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 714.92 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 714.92 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 714.92 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.94
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.140
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 74.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.010
- Plasma Protein Binding
- 95.91
- 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
- Inhibitor
Excretion
- Clearance
- 3.360
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.130
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.150
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.560
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -137595.150
- Rat (Acute)
- 2.450
- Rat (Chronic Oral)
- 3.530
- Fathead Minnow
- 186.280
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 11176.760
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.150
- Log(P)
- 0.82
- Log S
- -2.95
- Log(Vapor Pressure)
- -361.3
- Melting Point
- 265.8
- pKa Acid
- 3.48
- pKa Basic
- 6.74
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7833 |