CID 12218867
PubChem CID: 12218867
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| Compound Synonyms | 4-Hydroxy-2,3,9-trimethoxypterocarpan, 6a,11a-Dihydro-2,3,9-trimethoxy-6H-benzofuro[3,2-c][1]benzopyran-4-ol, 9CI, CHEBI:175208, LMPK12070089, 2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6)OCC5COcc6ccOC))cc6O))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Pisum sativum (pea). 4-Hydroxy-2,3,9-trimethoxypterocarpan is found in pulses and common pea. |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Inchi Key | APDOGYRSSCEXNB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-Hydroxy-2,3,9-trimethoxypterocarpan, 6a,11a-Dihydro-2,3,9-trimethoxy-6H-benzofuro[3,2-c][1]benzopyran-4-ol, 9CI, 4-hydroxy-2,3,9-trimethoxypterocarpan |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | CID 12218867 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| 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/C18H18O6/c1-20-9-4-5-10-12-8-23-17-11(16(12)24-13(10)6-9)7-14(21-2)18(22-3)15(17)19/h4-7,12,16,19H,8H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C3COC4=C(C(=C(C=C4C3O2)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all