Quercetin 3,4'-di-O-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside
- Family: Plantae - Cruciferae-Brassicaceea
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glycoside
| Canonical Smiles | OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(48-9)49-11-5-13(37)18-15(6-11)50-29(30(22(18)41)54-33-28(47)25(44)21(40)17(8-35)53-33)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17-,19-,20-,21-,23+,24+,25+,26+,27-,28-,31?,32?,33?/m1/s1 |
| InChIKey | CUNHEVJFIYAKHY-HESRDCSOSA-N |
| Formula | C33H40O21 |
| HBA | 21 |
| HBD | 13 |
| MW | 772.66 |
| Rotatable Bonds | 9 |
| TPSA | 348.58 |
| LogP | -4.57 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 772.21 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Moricandia arvensis | Cruciferae-Brassicaceea | Plantae | 180540 |
Showing of synonyms
- Braham H, Mighri Z, et al. (2005). Antioxidant phenolic glycosides from Moricandia arvensis. Journal of Natural Products,2005,68(4),517-522. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(c(c3=O)OC4CCCCO4)-c5ccc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(cc3=O)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 772.66 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 772.66 g/mol
Absorption
- Caco-2 (logPapp)
- -6.51
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 5.77
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1589.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 50.68
- 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
- 4.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -37.89
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.08
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.25
- 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
- -2879557.53
- Rat (Acute)
- 2.35
- Rat (Chronic Oral)
- 5.21
- Fathead Minnow
- 3643.43
- 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
- 316752.5
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2.27
- Log(P)
- -3.18
- Log S
- -4.33
- Log(Vapor Pressure)
- -10387.04
- Melting Point
- 265.04
- pKa Acid
- -42.29
- pKa Basic
- 7.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7690 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7690 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7628 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7628 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7428 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7428 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7270 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7270 |
| Periplasmic pH-dependent serine endoprotease DegQ | P39099 | DEGQ_ECOLI | Escherichia coli | 4 | 0.7236 |
| Periplasmic pH-dependent serine endoprotease DegQ | P39099 | DEGQ_ECOLI | Escherichia coli | 4 | 0.7236 |
| Phytohormone-binding protein CSBP | A0A1S3THR8 | PHBP_VIGRR | Vigna radiata var. radiata | 3 | 0.7107 |
| Phytohormone-binding protein CSBP | A0A1S3THR8 | PHBP_VIGRR | Vigna radiata var. radiata | 3 | 0.7107 |