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3beta,27-dihydroxyolean-12-en-28-oic acid- 3-sulfate ester
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sulfated Pentacyclic Triterpene
| Canonical Smiles | OC[C@@]12CC[C@@]3(C(C1=CCC1[C@@]2(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)OS(=O)(=O)O)CC(CC3)(C)C)C(=O)O |
|---|---|
| InChI | InChI=1S/C30H48O7S/c1-25(2)13-14-29(24(32)33)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(37-38(34,35)36)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20?,21?,22?,23-,27-,28+,29-,30-/m0/s1 |
| InChIKey | HSGPZWAQKDWGBZ-KWKPSJMASA-N |
| Formula | C30H48O7S |
| HBA | 5 |
| HBD | 3 |
| MW | 552.77 |
| Rotatable Bonds | 4 |
| TPSA | 121.13 |
| LogP | 6.03 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 552.31 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Fagonia arabica | Zygophyllaceae | Plantae | 291457 |
Showing of synonyms
3beta,27-dihydroxyolean-12-en-28-oic acid- 3-sulfate ester
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 552.77 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.83
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.3
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.22
- Plasma Protein Binding
- 81.69
- 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
- 0.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.48
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.74
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.99
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -641.65
- Rat (Acute)
- 2.15
- Rat (Chronic Oral)
- 2.89
- Fathead Minnow
- 3.67
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 513.25
- Hydration Free Energy
- -3.1
- Log(D) at pH=7.4
- 2.28
- Log(P)
- 2.7
- Log S
- -4.49
- Log(Vapor Pressure)
- -11.08
- Melting Point
- 285.2
- pKa Acid
- 3.67
- pKa Basic
- 8.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7023 |