Trifolian
PubChem CID: 44257476
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| Compound Synonyms | Trifolian, 1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan, CHEBI:174454, LMPK12070106, 15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COccO)cccc6O))COccC5CO9)))cccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from roots of Trifolium pratense (red clover). Trifolian is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 |
| Inchi Key | PCVFSIAOIHIYNK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan, Trifolian, trifolian |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | Trifolian |
| Kingdom | Organic compounds |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OCC3C2OC4=CC5=C(C=C34)OCO5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pterocarpans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042114