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Benzyl alcohol-O-beta-xylopyranosyl-(1→2)-beta-glucopyranoside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | OCC1OC(OCc2ccccc2)C(C(C1O)O)OC1OCC(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2 |
| InChIKey | ONUWJUACWORIMJ-UHFFFAOYSA-N |
| Formula | C18H26O10 |
| HBA | 10 |
| HBD | 6 |
| MW | 402.4 |
| Rotatable Bonds | 6 |
| TPSA | 158.3 |
| LogP | -2.53 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 402.15 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Phlomis aurea | Lamiaceae | Plantae | 997702 |
Showing of synonyms
Benzyl alcohol-O-beta-xylopyranosyl-(1→2)-beta-glucopyranoside
No compound-protein relationship available.
SMILES: c1ccccc1COC(OCCC2)C2OC3CCCCO3
Level: 2
Mol. Weight: 402.4 g/mol
SMILES: c1ccccc1COC2CCCCO2
Level: 1
Mol. Weight: 402.4 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 402.4 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 402.4 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 402.4 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.62
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.83
- Plasma Protein Binding
- 2.56
- 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
- 5.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.88
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.26
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.09
- 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
- Safe
- T. Pyriformis
- -8.97
- Rat (Acute)
- 1.93
- Rat (Chronic Oral)
- 3.78
- Fathead Minnow
- 2.73
- 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
- 436.43
- Hydration Free Energy
- -12.92
- Log(D) at pH=7.4
- -0.3
- Log(P)
- -1.78
- Log S
- -1.13
- Log(Vapor Pressure)
- -13.57
- Melting Point
- 165.86
- pKa Acid
- 6.12
- pKa Basic
- 3.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.8753 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.8265 |
| Mitogen-activated protein kinase 8 | P45983 | MK08_HUMAN | Homo sapiens | 3 | 0.7978 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.7925 |
| Non-receptor tyrosine-protein kinase TYK2 | P29597 | TYK2_HUMAN | Homo sapiens | 3 | 0.7844 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7371 |
| Chymotrypsinogen A | P00766 | CTRA_BOVIN | Bos taurus | 3 | 0.7259 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 3 | 0.7148 |
| Protein claret segregational | P20480 | NCD_DROME | Drosophila melanogaster | 2 | 0.7145 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 2 | 0.7121 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 3 | 0.7099 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7051 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7039 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7024 |