Butein 4'-glucoside
PubChem CID: 12303942
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | butein 4'-glucoside, SCHEMBL25221633, LMPK12120101, DA-51480 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OCCOCOcccccc6)O))C=O)/C=C/cccccc6)O))O)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | QMVODIKHHIRSGI-ORCRQEGFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | coreopsin |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cOC(C)OC |
| Compound Name | Butein 4'-glucoside |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-2