Quercetin 3-O-alpha-L-rhamnopyranosyl(1'''→6'')-beta-D-galactopyranoside-7-O-bta-D-glucopyranosyl(1'''''→2'''')-glucopyranoside
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2OC(COC3CC(C)C(C(C3O)O)O)C(C(C2O)O)O)c2ccc(c(c2)O)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C40H52O25/c1-11-4-18(24(47)29(52)23(11)46)58-10-21-27(50)31(54)34(57)39(63-21)64-36-28(51)22-16(45)6-13(7-17(22)60-35(36)12-2-3-14(43)15(44)5-12)59-40-37(32(55)26(49)20(9-42)62-40)65-38-33(56)30(53)25(48)19(8-41)61-38/h2-3,5-7,11,18-21,23-27,29-34,37-50,52-57H,4,8-10H2,1H3 |
| InChIKey | YTZWOGGAUSIQNY-UHFFFAOYSA-N |
| Formula | C40H52O25 |
| HBA | 25 |
| HBD | 16 |
| MW | 932.83 |
| Rotatable Bonds | 12 |
| TPSA | 418.5 |
| LogP | -5.73 |
| Number Rings | 7 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 932.28 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Suaeda maritima | Chenopodiaceae | Plantae | 126913 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC(OCCC6)C6OC7CCCCO7
Level: 5
Mol. Weight: 932.83 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 932.83 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 932.83 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cc(cc4)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 932.83 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 932.83 g/mol
SMILES: O1CCCCC1Oc(c2=O)coc(c23)cc(cc3)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 932.83 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 932.83 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 932.83 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 932.83 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 932.83 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 932.83 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 932.83 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 932.83 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 932.83 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 932.83 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 932.83 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 932.83 g/mol
SMILES: O1CCCCC1COC2CCCCC2
Level: 1
Mol. Weight: 932.83 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 932.83 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 932.83 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 932.83 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 932.83 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 932.83 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.55
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 2387.81
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 312986.39
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.56
- Plasma Protein Binding
- -22.9
- 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
- 5.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -7270.69
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.73
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -568047926.89
- Rat (Acute)
- 2.64
- Rat (Chronic Oral)
- 5.72
- Fathead Minnow
- 717050.21
- 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
- 63881763.58
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -27.39
- Log(P)
- -2.79
- Log S
- -3.8
- Log(Vapor Pressure)
- -2103528.07
- Melting Point
- 236.29
- pKa Acid
- -15259.16
- pKa Basic
- -94.4
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Protein ppBat | Q8A8A4 | Q8A8A4_BACTN | Bacteroides thetaiotaomicron VPI-5482 | 3 | 0.8875 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8453 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.8186 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.7866 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7659 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7435 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 4 | 0.7280 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7223 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7062 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7046 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7003 |