Isorhamnetin 5-glucoside
PubChem CID: 44259378
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| Compound Synonyms | Isorhamnetin 5-glucoside, 5-((2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, 5-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, LMPK12112364, 34199-20-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | CCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6)OC)))O))))))O))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 |
| Inchi Key | KOMHZTUOBVVDPX-JDVMTWNBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isorhamnetin -5-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Isorhamnetin 5-glucoside |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H24O11/c1-3-12-17(26)19(28)21(30)23(33-12)34-15-8-10(24)7-14-16(15)18(27)20(29)22(32-14)9-4-5-11(25)13(6-9)31-2/h4-8,12,17,19,21,23-26,28-30H,3H2,1-2H3/t12?,17-,19+,21?,23+/m1/s1 |
| Smiles | CCC1[C@H]([C@@H](C([C@@H](O1)OC2=CC(=CC3=C2C(=O)C(=C(O3)C4=CC(=C(C=C4)O)OC)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 Senna Spectabilis (Plant) Rel Props:Reference:ISBN:9788172362089