Genistein 7,4'-bis(O-glucosylapioside)
PubChem CID: 44257279
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| Compound Synonyms | Sarothamnoside, Genistein 7,4'-bis(O-glucosylapioside), CHEBI:192948, LMPK12050172, 7-[(2S,4S)-3,4-dihydroxy-4-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3-[4-[(2S,3S)-3,4-dihydroxy-4-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxyphenyl]-5-hydroxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCC(CC3CCC(CCC4CCCCC4)C3)CC2)CCC2CC(CC3CCC(CCC4CCCCC4)C3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO[C@@H]OCCO)CO[C@H][C@H]5O))Occcccc6))ccoccc6=O))cO)ccc6)O[C@@H]OC[C@@]C5O))O)CO[C@H]OCCO))[C@@H]CC6O))O))O)))))))))))))))))))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC(OC3CC(COC4CCCCO4)CO3)CC2)COC2CC(OC3CC(COC4CCCCO4)CO3)CCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-[(2S,4S)-3,4-dihydroxy-4-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3-[4-[(2S,3S)-3,4-dihydroxy-4-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxyphenyl]-5-hydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H46O23 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc(OC3CC(COC4CCCCO4)CO3)cc2)coc2cc(OC3CC(COC4CCCCO4)CO3)ccc12 |
| Inchi Key | LOSLKNDENQPHQW-MOQNAXLHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | sarothamnoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Genistein 7,4'-bis(O-glucosylapioside) |
| Exact Mass | 858.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 858.243 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 858.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H46O23/c38-7-20-24(42)26(44)28(46)32(59-20)53-10-36(50)12-55-34(30(36)48)57-15-3-1-14(2-4-15)17-9-52-19-6-16(5-18(40)22(19)23(17)41)58-35-31(49)37(51,13-56-35)11-54-33-29(47)27(45)25(43)21(8-39)60-33/h1-6,9,20-21,24-35,38-40,42-51H,7-8,10-13H2/t20?,21?,24-,25+,26+,27?,28?,29?,30-,31?,32-,33+,34+,35+,36?,37+/m1/s1 |
| Smiles | C1[C@](C([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O[C@H]5[C@H](C(CO5)(CO[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)(CO[C@@H]7C(C([C@H](C(O7)CO)O)O)O)O |
| 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 Cytisus Scoparius (Plant) Rel Props:Reference:ISBN:9788185042114