Isoetin 2'-xyloside
PubChem CID: 44258284
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| Compound Synonyms | Isoetin 2'-xyloside, LMPK12110883 |
|---|---|
| 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(C2CCCCC2CC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OcccO)ccc6)occc6=O)))cccO)ccc6O[C@@H]OC[C@H][C@@H]C6O))O))O))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2OC2CCCCO2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2OC2CCCCO2)oc2ccccc12 |
| Inchi Key | KDJLAZUNMUDLGA-NULQBSDYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isoetin 2'-xyloside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Isoetin 2'-xyloside |
| Exact Mass | 434.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 434.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18+,19?,20+/m1/s1 |
| Smiles | C1[C@H]([C@@H](C([C@@H](O1)OC2=CC(=C(C=C2C3=CC(=O)C4=C(C=C(C=C4O3)O)O)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 Hypochoeris Radicata (Plant) Rel Props:Reference:ISBN:9788172362300