Quercetin 3-O-beta-glucosyl(1→2)-alpha-rhamnoside-7-O-alpha-rhamnoside
- Family: Plantae - Resedaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)20(39)10(2)48-33)53-32-27(46)24(43)21(40)17(8-34)51-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30-,31-,32-,33+/m1/s1 |
| InChIKey | PRAMLMJWCYDPOF-KMJVIDRGSA-N |
| Formula | C33H40O20 |
| HBA | 20 |
| HBD | 12 |
| MW | 756.66 |
| Rotatable Bonds | 8 |
| TPSA | 328.35 |
| LogP | -3.19 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 756.21 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ochradenus baccatus | Resedaceae | Plantae | 264972 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 756.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 756.66 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 756.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 756.66 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 756.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 756.66 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 756.66 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 756.66 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 756.66 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 756.66 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 756.66 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 756.66 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 756.66 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 756.66 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 756.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.6
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 0.750
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 930.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- 62.75
- 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
- 8.400
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -20.400
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.780
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.930
- 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
- -1684607.610
- Rat (Acute)
- 2.310
- Rat (Chronic Oral)
- 5.110
- Fathead Minnow
- 2134.290
- 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
- 182161.360
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -1.500
- Log(P)
- -1.19
- Log S
- -4.51
- Log(Vapor Pressure)
- -5980.53
- Melting Point
- 235.64
- pKa Acid
- -12.58
- pKa Basic
- 6.98
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.8423 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8265 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8008 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.7958 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7917 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7671 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7418 |
| GCN5-related N-acetyltransferase | B1YEL6 | B1YEL6_EXIS2 | Exiguobacterium sibiricum | 3 | 0.7166 |
| GCN5-related N-acetyltransferase | B1YEL6 | B1YEL6_EXIS2 | Exiguobacterium sibiricum | 3 | 0.7098 |
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.7068 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7005 |