5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID: 44258073
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| Compound Synonyms | SCHEMBL26679516, LMPK12110649 |
|---|---|
| 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 | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O)))O))))))))))))C[C@H][C@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 |
| Inchi Key | VNTMXJLNIJFLIF-BVPMPBNFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3'-glucoside of luteolin, luteolin-3'-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-6,16,18-25,27-29H,7H2/t16?,18-,19-,20?,21+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C([C@H]([C@H](C(O4)CO)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 Cynara Scolymus (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Tricuspidata (Plant) Rel Props:Reference:ISBN:9788172361792