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3-O-beta-glucopyranosyl-(1→6)-beta-glucopyranosyl-1-octen-3-ol
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Matsutake Alcohol Glycoside
| Canonical Smiles | CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C |
|---|---|
| InChI | InChI=1S/C20H36O11/c1-3-5-6-7-10(4-2)29-20-18(27)16(25)14(23)12(31-20)9-28-19-17(26)15(24)13(22)11(8-21)30-19/h4,10-27H,2-3,5-9H2,1H3/t10?,11?,12?,13-,14-,15?,16?,17+,18+,19+,20+/m1/s1 |
| InChIKey | SSIWNCYQUXTPDX-PJHJIEHSSA-N |
| Formula | C20H36O11 |
| HBA | 11 |
| HBD | 7 |
| MW | 452.5 |
| Rotatable Bonds | 11 |
| TPSA | 178.53 |
| LogP | -2.24 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 452.23 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sanchezia nobilis | Acanthaceae | Plantae | 71612 |
Showing of synonyms
3-O-beta-glucopyranosyl-(1→6)-beta-glucopyranosyl-1-octen-3-ol
- Abd Ellah AE, Mohamed KM, et al. (2013). Matsutake alcohol glycosides from Sanchezia nobilis. Chemistry of Natural Compounds,2013,48(6),930-933. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 452.5 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 452.5 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.7
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.14
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.75
- Plasma Protein Binding
- 57.92
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.29
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.41
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.51
- Micronucleos
- Safe
- 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
- Safe
- T. Pyriformis
- -31.04
- Rat (Acute)
- 2.21
- Rat (Chronic Oral)
- 3.4
- Fathead Minnow
- 1.97
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 476.7
- Hydration Free Energy
- -8.32
- Log(D) at pH=7.4
- 0.36
- Log(P)
- -0.52
- Log S
- -1.35
- Log(Vapor Pressure)
- -17.32
- Melting Point
- 119.95
- pKa Acid
- 5.43
- pKa Basic
- 5.62
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8734 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8734 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7532 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7532 |