(6aS,11aS)-2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
PubChem CID: 71182772
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| Compound Synonyms | CHEMBL4636205, SCHEMBL14479683 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6)O[C@H][C@@H]5COcc6ccOC))cc6)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,11aS)-2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Inchi Key | XCRBPIBUMBLGCZ-FZKQIMNGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,3,9-trimethoxypterocarpan, 2-methoxyhomopterocarpin |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | (6aS,11aS)-2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| 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/C18H18O5/c1-19-10-4-5-11-13-9-22-14-8-17(21-3)16(20-2)7-12(14)18(13)23-15(11)6-10/h4-8,13,18H,9H2,1-3H3/t13-,18-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@H]3COC4=CC(=C(C=C4[C@H]3O2)OC)OC |
| 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:Reference:https://doi.org/10.15482/usda.adc/1239279