CID 44257210
PubChem CID: 44257210
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| Compound Synonyms | Pueraria glycoside 2, CHEBI:197123, LMPK12050009, 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C(C3CCCC(CCC4CCCCC4)C3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO)[C@H]O)[C@@H]O[C@H]6ccO)cccc6occc6=O))cccccc6))O))))))))))))))))CO[C@@H]OC[C@H][C@@H]C6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCC(COC4CCCCO4)O3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCC(COC4CCCCO4)O3)cccc12 |
| Inchi Key | YCFQXQCEEPCZMO-RKVNDIMQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | puerariaglycoside 2 |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c=O, cO, coc |
| Compound Name | CID 44257210 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16+,19+,20-,21?,22?,23?,25+,26+/m1/s1 |
| Smiles | C1[C@H]([C@@H](C([C@@H](O1)OC[C@H]2[C@H](C(C([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)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 Pueraria Montana (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729