beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, methyl ester
PubChem CID: 5488681
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| Compound Synonyms | 79076-87-2, Acacetin-7-O-glucuronide methyl ester, beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, methyl ester, DTXSID801000249, 5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl methyl hexopyranosiduronate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COC=O)[C@H]OCOcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | NCDRCVIENURMRZ-XURRJDJLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl ester of acacetin-7-o-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, methyl ester |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20+,21-,23?/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)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 Clerodendrum Infortunatum (Plant) Rel Props:Reference:ISBN:9788172362133