3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID: 10435271
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccO)ccc6O)))O))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | YHQOEBIHPWOMKE-DSTJRUDUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | shamimin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | 3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Exact Mass | 480.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 480.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H20O13/c22-4-11-14(27)17(30)19(32)21(34-11)12-9(26)3-10-13(15(12)28)16(29)18(31)20(33-10)5-1-7(24)8(25)2-6(5)23/h1-3,11,14,17,19,21-28,30-32H,4H2/t11-,14-,17+,19-,21+/m1/s1 |
| Smiles | C1=C(C(=CC(=C1O)O)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Reference:ISBN:9788171360536