Praecansone B
PubChem CID: 10090306
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| Compound Synonyms | praecansone B, (Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one, CHEMBL509929, LMPK12120390, 74517-75-2 |
|---|---|
| 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 | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6))))))O)))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199 |
| Iupac Name | (Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUJSKSRZFNAELN-VBKFSLOCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.764 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.067 |
| Synonyms | praecansone b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)/C=C(/c)O, cC=CC, cOC |
| Compound Name | Praecansone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.970849488888889 |
| Inchi | InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12- |
| Smiles | CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Reference:ISBN:9788185042138