7-Methoxypraecansone B
PubChem CID: 10452362
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| Compound Synonyms | 7-Methoxypraecansone B, CHEBI:66706, 6'',6''-Dimethylpyrano[2'',3'':4',3']-2',6',beta-trimethoxychalcone, 7,2',6'-Trimethoxy-6'',6''-dimethylpyrano-(3',4':2'',3'')-chalcone, (2Z)-1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxy-3-phenylprop-2-en-1-one, CHEMBL508495, LMPK12120394, Q27135328, (Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxy-3-phenylprop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;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-methoxy-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLIBVTLWIJEYNK-AQTBWJFISA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -5.91 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.573 |
| Compound Name | 7-Methoxypraecansone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.841470857142857 |
| Inchi | InChI=1S/C23H24O5/c1-23(2)12-11-16-19(28-23)14-20(26-4)21(22(16)27-5)17(24)13-18(25-3)15-9-7-6-8-10-15/h6-14H,1-5H3/b18-13- |
| Smiles | CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all