CID 44258931
PubChem CID: 44258931
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| Compound Synonyms | LMPK12111861 |
|---|---|
| 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 | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OC[C@H]CC6O))O))O)))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O14 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | DQBVFTJNUYZVQL-WIOJAONRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lepidoside, lepidoside(3-d-xylosyl-7-α-rhamnosyl kaempferol) |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | CID 44258931 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| 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/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9?,14-,17+,18?,20+,21?,22?,25+,26+/m1/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4C(C([C@@H](CO4)O)O)O)C5=CC=C(C=C5)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 Crotalaria Verrucosa (Plant) Rel Props:Reference:ISBN:9788185042145