Alpinumisoflavone dimethyl ether
PubChem CID: 10384155
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| Compound Synonyms | Alpinumisoflavone dimethyl ether, 34086-56-1, 5-methoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, O,O-Dimethylalpinumisoflavone, CHEBI:187104, LMPK12050340, alpiniumisoflavone-5,4'-dimethyl ether, FA69779, AO-166/21204008 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccC=CCOc6ccc%10c=O)cco6))cccccc6))OC)))))))))))))C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRINUBCCCQLTPU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.174 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.948 |
| Synonyms | alpinumisoflavone dimethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Alpinumisoflavone dimethyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.393579918518519 |
| Inchi | InChI=1S/C22H20O5/c1-22(2)10-9-15-17(27-22)11-18-19(21(15)25-4)20(23)16(12-26-18)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C |
| Nring | 4.0 |
| 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 Derris Robusta (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all