Gossypin
PubChem CID: 5281621
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| Compound Synonyms | Gossypin, 652-78-8, Gossypetin-8-glucoside, NSC 656276, BRN 0071526, Gossypetin 8-O-glucoside, A3Q367XWX9, CHEBI:5525, MFCD00017429, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside, Gossypetin 8-glucoside, DTXSID60215512, 4-18-00-03589 (Beilstein Handbook Reference), 2-(3,4-Dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-, NSC-656276, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one, 3,3',4',5,7,8-HEXAHYDROXYFLAVONE 8-GLUCOSIDE, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-(.beta.-D-glucopyranosyloxy)-3,5,7-trihydroxy-, UNII-A3Q367XWX9, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-chromen-4-one, Gossypin (4), Gossypin (Standard), ST057186, CHEMBL402915, SCHEMBL1156121, Gossypin, >=90% (HPLC), DTXCID90138003, BDBM153264, GLXC-03345, AKOS024282592, HY-125911R, MH11045, MS-28931, HY-125911, CS-0102990, 3,3',4',5,7,8-Hexahydroxyflavone-8-glucoside, A1-00786, BRD-K05485208-001-01-1, Q27106791, 3,3',4',5,7,8-Hexahydroxy flavone-8-glucoside, Gossypetin 8-glucoside, 2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-8-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy- 4H-1-benzopyran-4-one, 3,3',4',5,7,8-Hexahydroxyflavone 8-glucoside, R7O |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]OccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P09467 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJRXVLUZMMDCNG-KKPQBLLMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.942 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.107 |
| Synonyms | gossypetin-8-glucoside, gossypin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Gossypin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 480.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.5434788941176474 |
| Inchi | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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