4'-Demethyltoxicarol isoflavone
PubChem CID: 14057034
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| Compound Synonyms | 4'-demethyltoxicarol isoflavone, 4-Demethyltoxicarol Isoflavone, CHEMBL250439 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKQBEBUFBFOQAS-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.673 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.229 |
| Compound Name | 4'-Demethyltoxicarol isoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.460924862068966 |
| Inchi | InChI=1S/C22H20O7/c1-22(2)6-5-11-17(29-22)9-15(24)19-20(25)13(10-28-21(11)19)12-7-18(27-4)14(23)8-16(12)26-3/h5-10,23-24H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)O)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Colorata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all