Quercetin 3-xylosyl-(1→2)-rhamnoside-4′-rhamnoside
- Family: Plantae - Rhamnaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O[C@@H]1OC[C@H](C([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C32H38O19/c1-9-19(37)23(41)26(44)31(46-9)49-16-4-3-11(5-13(16)34)27-28(22(40)18-14(35)6-12(33)7-17(18)48-27)50-32-29(24(42)20(38)10(2)47-32)51-30-25(43)21(39)15(36)8-45-30/h3-7,9-10,15,19-21,23-26,29-39,41-44H,8H2,1-2H3/t9?,10?,15-,19+,20+,21?,23?,24?,25-,26+,29+,30+,31+,32+/m1/s1 |
| InChIKey | JIINARRBYAJOMI-SBXVMSCTSA-N |
| Formula | C32H38O19 |
| HBA | 19 |
| HBD | 11 |
| MW | 726.64 |
| Rotatable Bonds | 7 |
| TPSA | 308.12 |
| LogP | -2.55 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.53 |
| Exact Mass | 726.2 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ziziphus spina-christi | Rhamnaceae | Plantae | 264981 |
Showing of synonyms
- Nawwar M, Ishak M, et al. (1984). Leaf flavonoids of Ziziphus spina-christi. Phytochemistry, 1984, 23(9), 2110-2111. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2C(OCCC2)Oc(c3=O)c(oc(c34)cccc4)-c5ccc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 726.64 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 726.64 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 726.64 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 726.64 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 726.64 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 726.64 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 726.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.64
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -3.27
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 368.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.76
- Plasma Protein Binding
- 48.71
- 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
- 10.85
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.72
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.79
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.91
- 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
- -665036.39
- Rat (Acute)
- 2.3
- Rat (Chronic Oral)
- 5.11
- Fathead Minnow
- 850.54
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 66781.82
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.93
- Log(P)
- -0.5
- Log S
- -4.57
- Log(Vapor Pressure)
- -2228.32
- Melting Point
- 255.53
- pKa Acid
- -1.7
- pKa Basic
- 5.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8811 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.8042 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7564 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7200 |
| Neopullulanase 2 | Q08751 | NEPU2_THEVU | Thermoactinomyces vulgaris | 3 | 0.7157 |