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Astragenol-3-O-beta-D-xylopyranoside
- Family: Plantae - Ochnaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | C[C@@]1(CC[C@H](O1)C(C)(C)O)C1[C@H](C[C@@]2([C@@]1(CC=C1[C@H]2C[C@@H]([C@@H]2[C@@]1(CC[C@@H](C2(C)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1)C)O)C)C)O |
|---|---|
| InChI | InChI=1S/C35H58O9/c1-30(2)23(43-29-26(40)25(39)22(38)17-42-29)10-12-32(5)18-9-13-33(6)28(35(8)14-11-24(44-35)31(3,4)41)21(37)16-34(33,7)19(18)15-20(36)27(30)32/h9,19-29,36-41H,10-17H2,1-8H3/t19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29+,32-,33-,34+,35-/m1/s1 |
| InChIKey | HROKUJALHAGZAQ-ALCPIHBPSA-N |
| Formula | C35H58O9 |
| HBA | 9 |
| HBD | 6 |
| MW | 622.84 |
| Rotatable Bonds | 4 |
| TPSA | 149.07 |
| LogP | 3.07 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 622.41 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ouratea turnarea | Ochnaceae | Plantae | 58891 |
Showing of synonyms
Astragenol-3-O-beta-D-xylopyranoside
- Bikobo DSN, Zintchem AAA, et al. (2013). Astragenol-3-O-β-D-xylopyranoside, an unusual triterpene type from Ouratea turnarea (Ochnaceae). J App Pharm Sci, 2013; 3 (11): 001-004. [View]
No compound-protein relationship available.
SMILES: O1CCCC1C2CCC(C23)C4C(=CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 622.84 g/mol
SMILES: C1CCC(C12)CC=C3C2CCC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 622.84 g/mol
SMILES: O1CCCC1C2CCC(C23)C4C(=CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 622.84 g/mol
SMILES: C1CCC(C12)CC=C3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 622.84 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 622.84 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 622.84 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.58
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.01
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 7.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 93.08
- 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
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.61
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.61
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -15958.9
- Rat (Acute)
- 4.84
- Rat (Chronic Oral)
- 2.74
- Fathead Minnow
- 33.84
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 477.77
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.56
- Log(P)
- 3.4
- Log S
- -4.07
- Log(Vapor Pressure)
- -13.42
- Melting Point
- 227.35
- pKa Acid
- 7.77
- pKa Basic
- 6.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 3 | 0.7521 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7307 |
| Uncharacterized PhzA/B-like protein PA3332 | Q9HYR3 | Y3332_PSEAE | Pseudomonas aeruginosa | 4 | 0.7297 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7208 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7137 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7036 |