3-(2-Hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
PubChem CID: 11405466
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6)O))CCOccC6=O))cccc6C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OCC1c1ccccc1)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOENFUAFIZVSTM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.154 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.115 |
| Synonyms | glabroisoflavanone b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 3-(2-Hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.508631661538462 |
| Inchi | InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)7-6-15-19(23)16(11-25-20(14)15)13-5-4-12(24-3)10-17(13)22/h4-10,16,22H,11H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OCC(C3=O)C4=C(C=C(C=C4)OC)O)C |
| Nring | 5.0 |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all