Kaempferol 3-rhamnoside-4'-xyloside
PubChem CID: 44258939
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| Compound Synonyms | Kaempferol 3-rhamnoside-4'-xyloside, LMPK12111869 |
|---|---|
| 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 | CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))cccccc6))O[C@@H]OC[C@H]CC6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)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 | 5,7-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-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(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Inchi Key | JNCDGNJMRRVEGE-CVVLJODASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | kaempferol 3-rhamnoside-4-xyloside, kaempferol-3-rhamnoside-4'-xyloside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferol 3-rhamnoside-4'-xyloside |
| 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)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(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([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O[C@H]5C(C([C@@H](CO5)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 Dysphania Ambrosioides (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089