Vitexin 4'-O-galactoside
PubChem CID: 44257743
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| Compound Synonyms | Vitexin 4'-O-galactoside, LMPK12110287 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O))[C@@H]O[C@@H]CO))[C@H]CC6O))O))O))))))))))))))))CC[C@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-8-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12 |
| Inchi Key | CQJPSSJEHVNDFL-QIPUSLQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | vitexin-4'-o-galactoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Vitexin 4'-O-galactoside |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| 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/C27H30O15/c28-7-15-19(33)21(35)23(37)26(41-15)18-12(31)5-11(30)17-13(32)6-14(40-25(17)18)9-1-3-10(4-2-9)39-27-24(38)22(36)20(34)16(8-29)42-27/h1-6,15-16,19-24,26-31,33-38H,7-8H2/t15-,16?,19+,20-,21?,22?,23?,24?,26-,27+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4C(C([C@@H]([C@@H](O4)CO)O)O)O)O[C@H]5C(C([C@H](C(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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FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042114