Isoetin 7-glucoside-2'-xyloside
PubChem CID: 44258286
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| Compound Synonyms | Isoetin 7-glucoside-2'-xyloside, LMPK12110885 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2CC2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]OcccO)ccc6)occc6=O)))cccO)ccc6O[C@@H]OC[C@H][C@@H]C6O))O))O))))))))O)))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2OC2CCCCO2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2OC2CCCCO2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | AANLEWIAEUDQBM-XDCTWSHFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isoetin 7-glucoside-2'-xyloside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Isoetin 7-glucoside-2'-xyloside |
| Exact Mass | 596.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 596.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O16/c27-6-18-21(34)22(35)24(37)26(42-18)39-8-1-12(30)19-13(31)5-15(40-17(19)2-8)9-3-10(28)11(29)4-16(9)41-25-23(36)20(33)14(32)7-38-25/h1-5,14,18,20-30,32-37H,6-7H2/t14-,18?,20+,21-,22+,23?,24?,25+,26-/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[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)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