3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12aH)-diol, 9CI
PubChem CID: 4640119
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| Compound Synonyms | SCHEMBL12315038, 3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12aH)-diol, 9CI |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Phytoalexin from Glycine max (soybean). Glyceollin II is found in soy bean, fats and oils, and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C20H18O5 |
| Inchi Key | DDJVLBCETGUEBO-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (-)-Glyceollin II, 3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12aH)-diol, 9CI, 3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12ah)-diol, 9ci |
| Compound Name | 3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12aH)-diol, 9CI |
| Kingdom | Organic compounds |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all