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Beta-D-glucopyranoside
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
- Class: Glucose
| Canonical Smiles | SCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O |
|---|---|
| InChI | InChI=1S/C14H26O10S/c1-5-7(16)9(18)10(19)14(22-5)24-12-8(17)6(4-15)23-13(11(12)20)21-2-3-25/h5-20,25H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12-,13+,14-/m0/s1 |
| InChIKey | KGBOVXGBAHYSDK-FMIKEGKCSA-N |
| Formula | C14H26O10S |
| HBA | 11 |
| HBD | 7 |
| MW | 386.42 |
| Rotatable Bonds | 6 |
| TPSA | 158.3 |
| LogP | -3.42 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 386.12 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thecacoris batesii | Euphorbiaceae | Plantae | 283109 |
Showing of synonyms
Beta-D-glucopyranoside
Alpha-L-Rhap-(1->3)-beta-D-Glcp-O[CH2]2SH
CHEBI:132530
Rhaalpha(1-3)Glcbeta-O[CH2]2SH
Alpha-L-Rha-(1-3)-beta-D-Glc-O(CH2)2SH
Alpha-L-Rha-(1->3)-beta-D-Glc-O[CH2]2SH
Q27225604
2-mercaptoethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
2-mercaptoethyl alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside
2-sulfanylethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
2-sulfanylethyl 3-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside
2-sulfanylethyl alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside
2-sulfanylethyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside
- Ngadjui BT, Poumale HMP, et al. (2007). Ent -kaurene and ent -beyerene diterpenoids and other constituents of Thecacoris batesii. Bull. Chem. Soc. Ethiop. 2007, 21(1), 89-94. [View]
CPRiL:
26804
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 386.42 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 386.42 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.320
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.58
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.380
- Plasma Protein Binding
- 61.0
- 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
- 5.570
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.770
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.320
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.860
- 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
- -5.210
- Rat (Acute)
- 2.170
- Rat (Chronic Oral)
- 3.130
- Fathead Minnow
- 1.070
- 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
- 433.260
- Hydration Free Energy
- -18.370
- Log(D) at pH=7.4
- -1.740
- Log(P)
- -1.66
- Log S
- -0.47
- Log(Vapor Pressure)
- -15.49
- Melting Point
- 127.71
- pKa Acid
- 5.51
- pKa Basic
- 5.44
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.8613 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7631 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7491 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.7420 |