6-Methoxymaackiain
PubChem CID: 14704594
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| Compound Synonyms | Sophoracarpan B, 6-Methoxymaackiain, (6R,6aS,11aR)-3-Hydroxy-6-methoxy-8,9-methylenedioxypterocarpan, ZRC35984, LMPK12070141 |
|---|---|
| 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 | C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COCOcccO)ccc6CC%10cccOCOc5cc9O%12 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 20-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 |
| Inchi Key | BARRXUGKUYTIQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | sophoracarpan b |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cO, cOC, cOC(C)OC |
| Compound Name | 6-Methoxymaackiain |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O6/c1-19-17-15-10-5-13-14(21-7-20-13)6-12(10)22-16(15)9-3-2-8(18)4-11(9)23-17/h2-6,15-18H,7H2,1H3 |
| Smiles | COC1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 |
| 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 Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145