3-(beta-D-Glucopyranosyloxy)-9-hydroxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one
PubChem CID: 45356238
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| Compound Synonyms | 92631-72-6, Coumestrin, 3-(beta-D-Glucopyranosyloxy)-9-hydroxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one, 3-(beta-D-Glucopyranosyloxy)-9-hydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one, BIDD:ER0228, DTXSID20669916, 9-Hydroxy-6-oxo-6H-[1]benzofuro[3,2-c][1]benzopyran-3-yl beta-D-glucopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(CC3CCCCC3)CCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)oc=O)cc6occ5cccc6)O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC(OC3CCCCO3)CCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 9-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O10 |
| Scaffold Graph Node Bond Level | O=c1oc2cc(OC3CCCCO3)ccc2c2oc3ccccc3c12 |
| Inchi Key | JSKGNHCHUPJTOQ-YUZRNDJPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | coumestrin, coumestrin(glycoside of coumestrol) |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 3-(beta-D-Glucopyranosyloxy)-9-hydroxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one |
| Exact Mass | 430.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 430.4 |
| 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/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18-,21-/m1/s1 |
| Smiles | C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
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