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(Z)-hex-3-en-1-ol O-beta-D-xylopyranosyl-(1''→2')-beta-D-glucopyranoside
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
-
Class: Alcohol
- Subclass: Alcohol Glycoside
| Canonical Smiles | CC/C=C\CCOC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(13(22)12(21)10(7-18)26-17)27-16-14(23)11(20)9(19)8-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3- |
| InChIKey | SFLYHLDZSLIEMY-ARJAWSKDSA-N |
| Formula | C17H30O10 |
| HBA | 10 |
| HBD | 6 |
| MW | 394.42 |
| Rotatable Bonds | 8 |
| TPSA | 158.3 |
| LogP | -2.38 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 394.18 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ruellia patula | Acanthaceae | Plantae | 441006 |
Showing of synonyms
(Z)-hex-3-en-1-ol O-beta-D-xylopyranosyl-(1''→2')-beta-D-glucopyranoside
No compound-protein relationship available.
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 394.42 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 394.42 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.92
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 5.68
- 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
- 3.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.01
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.36
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.33
- 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
- -3.21
- Rat (Acute)
- 1.72
- Rat (Chronic Oral)
- 3.47
- Fathead Minnow
- 2.26
- 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
- 421.21
- Hydration Free Energy
- -16.03
- Log(D) at pH=7.4
- -0.26
- Log(P)
- -1.25
- Log S
- -0.99
- Log(Vapor Pressure)
- -13.21
- Melting Point
- 119.42
- pKa Acid
- 6.12
- pKa Basic
- 4.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8595 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8595 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7236 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7236 |