Flavosorbin
PubChem CID: 15596596
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| Compound Synonyms | Flavosorbin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))OccOC))cccc6O))c=O)cco6)cccccc6))O)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(OC3CCC(OC4CCCCO4)CO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(OC3CCC(OC4CCCCO4)CO3)cc12 |
| Inchi Key | PAMXEQTZFGNGCU-FYNCRGIISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | flavosorbin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Flavosorbin |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| 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/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,27-,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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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