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7-oxostigmasteryl-3-O-beta-D-glucopyranoside
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Phytosterol
| Canonical Smiles | CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C35H56O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h8-9,17,19-21,23-26,28-33,36,38-40H,7,10-16,18H2,1-6H3/b9-8+/t20-,21-,23+,24-,25+,26+,28-,29+,30-,31+,32-,33-,34+,35-/m1/s1 |
| InChIKey | HFSSPWORJAEDTD-HFHVRODDSA-N |
| Formula | C35H56O7 |
| HBA | 7 |
| HBD | 4 |
| MW | 588.83 |
| Rotatable Bonds | 8 |
| TPSA | 116.45 |
| LogP | 4.8 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 588.4 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pancovia pedicellaris | Sapindaceae | Plantae | 1195016 |
Showing of synonyms
7-oxostigmasteryl-3-O-beta-D-glucopyranoside
- Soh R, Bankeu J, et al. (2009). Antibacterial Ellagic Acid Derivatives and Other Constituents from Pancovia pedicellaris. Zeitschrift für Naturforschung B. 2009, 64(9), 1070-1076. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2C(=O)C=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 588.83 g/mol
SMILES: C1CCC(C12)CCC3C2C(=O)C=C4C3CCCC4
Level: 0
Mol. Weight: 588.83 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 588.83 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.21
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.42
- Plasma Protein Binding
- 106.85
- 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
- 3.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.02
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.1
- 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
- Safe
- T. Pyriformis
- -9889.95
- Rat (Acute)
- 3.47
- Rat (Chronic Oral)
- 3.07
- Fathead Minnow
- 25.21
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 366.62
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.16
- Log(P)
- 5.7
- Log S
- -4.83
- Log(Vapor Pressure)
- -14.59
- Melting Point
- 190.8
- pKa Acid
- 7.33
- pKa Basic
- 6.42
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8896 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8871 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8566 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7756 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7437 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7356 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7155 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7034 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 3 | 0.7014 |