Fagovatin
PubChem CID: 44258331
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| Compound Synonyms | Fagovatin, LMPK12110987 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCC(CCC4CCCCC4)C3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))O))O))))))O)))))cccccc6))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCC(COC4CCCCO4)O3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O14 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCC(COC4CCCCO4)O3)cc12 |
| Inchi Key | ZBKDBLKCYAECJH-PVQAQGIGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | fagovatin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c=O, cO, cOC, coc |
| Compound Name | Fagovatin |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O14/c1-10-20(31)23(34)26(37)28(40-10)39-9-17-21(32)24(35)25(36)27(42-17)19-15(38-2)8-16-18(22(19)33)13(30)7-14(41-16)11-3-5-12(29)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10?,17?,20-,21+,23-,24-,25?,26?,27-,28+/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC)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 |
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