Quercetin 7-diglucoside-3-p-coumarylglucoside
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glycoside
| Canonical Smiles | c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC(=O)/C=C/c1ccc(cc1)O)c1cc(c(cc1)O)O)O)OC1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO |
|---|---|
| InChI | InChI=1S/C42H46O24/c43-12-23-28(49)32(53)35(56)40(63-23)60-14-25-30(51)33(54)36(57)41(64-25)61-18-10-21(47)27-22(11-18)62-38(16-4-7-19(45)20(46)9-16)39(31(27)52)66-42-37(58)34(55)29(50)24(65-42)13-59-26(48)8-3-15-1-5-17(44)6-2-15/h1-11,23-25,28-30,32-37,40-47,49-51,53-58H,12-14H2/b8-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,36-,37-,40?,41?,42+/m1/s1 |
| InChIKey | IBNMNWNGDIJAMT-UUUMBSSXSA-N |
| Formula | C42H46O24 |
| HBA | 24 |
| HBD | 14 |
| MW | 934.81 |
| Rotatable Bonds | 13 |
| TPSA | 395.11 |
| LogP | -3.27 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 66 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.43 |
| Exact Mass | 934.24 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trigonella arabica | Leguminosae/Fabaceae | Plantae | 119380 |
Showing of synonyms
- Kawashty S.A, Abdalla M.F, et al. (1998). The chemosystematics of Egyptian Trigonella species. Kawashty1998TheCO, 1998, 26, 851-856. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC(O6)CCCC6COC7CCCCO7
Level: 5
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC(O5)CCCC5COC6CCCCO6
Level: 4
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)oc(-c5ccccc5)c(c4=O)OC6CCCCO6
Level: 4
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)occ(c4=O)OC5CCCCO5
Level: 3
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)oc(cc4=O)-c5ccccc5
Level: 3
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)occc4=O
Level: 2
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 934.81 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 934.81 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 934.81 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 934.81 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 934.81 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 934.81 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 934.81 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 934.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 934.81 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
- 4486.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 587279.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.64
- Plasma Protein Binding
- 49.25
- 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
- 6.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -13651.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.86
- 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
- -1065879953.03
- Rat (Acute)
- 2.36
- Rat (Chronic Oral)
- 5.75
- Fathead Minnow
- 1345454.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 119873357.13
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -53.72
- Log(P)
- -0.84
- Log S
- -5.21
- Log(Vapor Pressure)
- -3947299.71
- Melting Point
- 263.26
- pKa Acid
- -28691.02
- pKa Basic
- -210.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.9107 |
| Valacyclovir hydrolase | Q86WA6 | BPHL_HUMAN | Homo sapiens | 3 | 0.8956 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8915 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8737 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8609 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8362 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.8215 |
| Cytidine and deoxycytidylate deaminase zinc-binding region | Q82Y41 | Q82Y41_NITEU | Nitrosomonas europaea | 4 | 0.8188 |
| Flavin-dependent monooxygenase | Q93L51 | TETX_BACT4 | Bacteroides thetaiotaomicron | 3 | 0.8135 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 3 | 0.8074 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.8015 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7980 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7903 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7564 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7537 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7455 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7426 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 3 | 0.7425 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7295 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7287 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | P78356 | PI42B_HUMAN | Homo sapiens | 4 | 0.7244 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7200 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7106 |
| Fructose-1,6-bisphosphatase 1 | P09467 | F16P1_HUMAN | Homo sapiens | 2 | 0.7039 |
| Mitogen-activated protein kinase 1 | P28482 | MK01_HUMAN | Homo sapiens | 3 | 0.7032 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7010 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7008 |
| Formate--tetrahydrofolate ligase | P21164 | FTHS_MOOTH | Moorella thermoacetica | 2 | 0.7007 |