6''-O-Acetyldaidzin
PubChem CID: 156155
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| Compound Synonyms | 6''-O-Acetyldaidzin, 71385-83-6, Daidzin 6''-O-Acetate, 6-o-acetyldaidzin, Daidzin 6-O-acetate, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, D36K493J05, DTXSID40991721, 6'-O-Acetyldaidzin, 3-(4-Hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-.beta.-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-, ACETYL DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC], 4H-1-Benzopyran-4-one, 7-[(6-O-acetyl-.beta.-D-glucopyranosyl)oxy]-3-(4-hydroxyphenyl)-, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-ACETYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-3-(4-HYDROXYPHENYL)-, Acetyl-daidzin, UNII-D36K493J05, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methyl acetate, Daidzin 6a(2)a(2)-O-acetate, CHEBI:133395, DTXCID201418797, HY-N4071, AKOS030211060, MA09893, daidzein 7-(6-O-acetyl-beta-D-glucoside), CS-0030645, NS00094572, ACETYL DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES), Q27276030, 3-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 6-O-ACETYL-BETA-D-GLUCOPYRANOSIDE, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)tetrahydro-2H-pyran-2-yl)methyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| 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-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMOZJTDOTOZVRT-DODNOZFWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.42 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.685 |
| Synonyms | 6'-o-acetyl-daidzin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 6''-O-Acetyldaidzin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 458.4 |
| 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 | -2.58198567878788 |
| Inchi | InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)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:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all