6''-O-Acetylgenistin
PubChem CID: 5315831
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| Compound Synonyms | 6''-O-ACETYLGENISTIN, 73566-30-0, 6'-O-Acetylgenistin, 6-o-acetylgenistin, 6'-O-Acetylgenistin, genistin acetate, UNII-TM9DKF05SX, TM9DKF05SX, Genistin 6''-O-acetate, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, 5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-.beta.-D-glucopyranoside, ACETYL GENISTIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC], Genistin 6-O-acetate, Acetyl-genistin, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methyl acetate, ((3S,4S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methyl acetate, (3,4,5-Trihydroxy-6-((5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)oxan-2-yl)methyl acetic acid, (3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid, [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, 6-O-Acetyl genistin, DTXSID10994345, HY-N4070, AKOS030211064, MA09967, 4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-, MS-28797, CS-0030644, NS00094574, G13148, Q27290020, ACETYL GENISTIN (CONSTITUENT OF SOY ISOFLAVONES), ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)tetrahydro-2H-pyran-2-yl)methyl acetate, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-ACETYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-3-(4-HYDROXYPHENYL)-, 5-HYDROXY-3-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 6-O-ACETYL-BETA-D-GLUCOPYRANOSIDE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=O)OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O11 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXWGBJJLEDQBKS-LDBVRRDLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.344 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.541 |
| Synonyms | 6'-o-acetyl-genistin, genistin'6"-o-acetyl |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 6''-O-Acetylgenistin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7903268941176482 |
| Inchi | InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279