Glabratephrin
PubChem CID: 12893624
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| Compound Synonyms | Glabratephrin, (+)-GLABRATEPHRIN, CHEMBL2286767, LMPK12110014, [(3'S,9R)-2',2'-dimethyl-4,5'-dioxo-2-phenylspiro[8H-furo[2,3-h]chromene-9,4'-oxolane]-3'-yl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCC3(CCCC3C)C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=O)O[C@@H]CC)C)OC=O)[C@]5COcc5coccc=O)c6cc%10)))))cccccc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCC3(CCOC3O)C12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3'S,9R)-2',2'-dimethyl-4,5'-dioxo-2-phenylspiro[8H-furo[2,3-h]chromene-9,4'-oxolane]-3'-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H20O7 |
| Scaffold Graph Node Bond Level | O=C1OCCC12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12 |
| Inchi Key | QSNBHLXYLHVCLT-QPPBQGQZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)glabratephrin, glabratephrin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, c=O, cOC, coc |
| Compound Name | Glabratephrin |
| Exact Mass | 420.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@]2(COC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)C(=O)OC1(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Tephrosia Apollinea (Plant) Rel Props:Reference:ISBN:9788185042114