3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID: 5320851
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))O[C@@H]O[C@@H][C@H][C@H]5O))O))CO)C)))))))cccccc6)O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | OEKUVLQNKPXSOY-XCWXPERASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | quercetin-3-alpha-l-rhamnofuranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| 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/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7?,16-,17+,18+,21-/m0/s1 |
| Smiles | CC([C@@H]1[C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)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 Aesculus Hippocastanum (Plant) Rel Props:Reference:ISBN:9788185042053