Apigenin 7,4'-diglucoside
PubChem CID: 44257819
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| Compound Synonyms | Apigenin 7,4'-diglucoside, SCHEMBL3371786, LMPK12110363 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 |
| 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)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | LBSOMIGNTZVUQN-UVIFBZHRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | apigenin 7,4'-diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Apigenin 7,4'-diglucoside |
| 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/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-3-1-10(2-4-11)15-7-14(31)19-13(30)5-12(6-16(19)40-15)39-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2/t17?,18-,20+,21+,22?,23?,24?,25?,26+,27+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C(C([C@@H]([C@@H](O4)CO)O)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 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Oblongifolia (Plant) Rel Props:Reference:ISBN:9788172362300