6-beta-D-Glucopyranosyl-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
PubChem CID: 44258386
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| Compound Synonyms | 6-C-Glucopyranosylpilloin, Pilloin 6-C-beta-D-glucoside, 6-beta-D-Glucopyranosyl-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, LMPK12111054 |
|---|---|
| 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)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)O))OC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | AADKXIMJEZKHCG-CBIHESCMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pilloin 6-c-β-d-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | 6-beta-D-Glucopyranosyl-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one |
| 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/c1-31-12-4-3-9(5-10(12)25)13-6-11(26)17-15(33-13)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16?,19-,21+,22?,23+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4C([C@H]([C@@H](C(O4)CO)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 Parkinsonia Aculeata (Plant) Rel Props:Reference:ISBN:9788172362461