8-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 14504258
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| Compound Synonyms | BCP10902 |
|---|---|
| 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(CCC4CCCC4)C3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO)COCC5O))OCCOCCCC6O))O))O))ccO)cccc6occc6=O))cccccc6))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCC(COC4CCCO4)O3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCC(COC4CCCO4)O3)cccc12 |
| Inchi Key | ZBXWGKPUSLRPHX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | puerarin apioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)OC, c=O, cO, coc |
| Compound Name | 8-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Kingdom | Organic compounds |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2 |
| Smiles | C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:ISBN:9788185042145