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Quercetin-3,4'-O-diglucoside
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 |
| InChIKey | RPVIQWDFJPYNJM-DEFKTLOSSA-N |
| Formula | C27H30O17 |
| HBA | 17 |
| HBD | 11 |
| MW | 626.52 |
| Rotatable Bonds | 7 |
| TPSA | 289.66 |
| LogP | -3.07 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 626.15 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Erigeron floribundus | Asteraceae | Plantae | 91244 |
Showing of synonyms
Quercetin-3,4'-O-diglucoside
Quercetin 3,4'-diglucoside
29125-80-2
QUERCETIN DIHYDRATE(RG)
Quercetin 3,4'-O-diglucoside
Quercetin-3,4-di-O-glucoside
Quercetin-3,4'-diglucoside
SCHEMBL934200
CHEMBL1098352
Quercetin 3,4a(2)-diglucoside
CHEBI:131498
DTXSID301045305
HY-N8685
Quercetin 3,4'-O-beta-diglucoside
AKOS040762259
FS-6824
Quercetin 3,4'-di-O-beta-D-glucoside
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
DA-67060
FQ170347
CS-0148914
Quercetin 3,4'-di-O-beta-D-glucopyranoside
G91302
Q7271320
Quercetin 3,4'-diglucoside, >=85% (LC/MS-UV)
4-[3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside
Pubchem:
5320835
Cas:
29125-80-2
Gnps:
CCMSLIB00000221685
Zinc:
ZINC000049781425
Chebi:
131498
Nmrshiftdb2:
60033290
Metabolights:
MTBLC131498
Chembl:
CHEMBL1098352
CPRiL:
141923
SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 626.52 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 626.52 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 626.52 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 626.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.41
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.490
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 15.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.680
- Plasma Protein Binding
- 69.6
- 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
- 7.500
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -4.740
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.000
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.690
- 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
- -23120.360
- Rat (Acute)
- 2.330
- Rat (Chronic Oral)
- 4.450
- Fathead Minnow
- 45.600
- 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
- 405.390
- Hydration Free Energy
- -2.930
- Log(D) at pH=7.4
- -1.420
- Log(P)
- -1.42
- Log S
- -4.23
- Log(Vapor Pressure)
- -18.81
- Melting Point
- 250.39
- pKa Acid
- 3.07
- pKa Basic
- 8.86
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.8974 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8827 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8574 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8195 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 3 | 0.8119 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8072 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.8021 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.7956 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7948 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7840 |
| CREB-binding protein | Q92793 | CBP_HUMAN | Homo sapiens | 3 | 0.7730 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7710 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7698 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.7549 |
| Periplasmic pH-dependent serine endoprotease DegQ | P39099 | DEGQ_ECOLI | Escherichia coli | 4 | 0.7342 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7182 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7024 |
| 3-phosphoinositide-dependent protein kinase 1 | O15530 | PDPK1_HUMAN | Homo sapiens | 3 | 0.7008 |