5-Methoxy-1,7-diphenyl-3-heptanone
PubChem CID: 5319430
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| Compound Synonyms | 5-Methoxy-1,7-diphenyl-3-heptanone, 5-methoxy-1,7-diphenylheptan-3-one, 100667-54-7, CHEMBL240485, CHEBI:174142, DTXSID701296265, AKOS040763698 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COCCC=O)CCcccccc6))))))))))CCcccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of rhizomes of Alpinia officinarum (lesser galangal). 5-Methoxy-1,7-diphenyl-3-heptanone is found in herbs and spices. |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372, Q92731 |
| Iupac Name | 5-methoxy-1,7-diphenylheptan-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O2 |
| Scaffold Graph Node Bond Level | O=C(CCCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVYORFBABSDDNC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.35 |
| Logs | -3.354 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.347 |
| Synonyms | 5-Methoxy-1,7-diphenyl-3-heptanone, 5-methoxy-1,7-diphenylheptan-3-one |
| Substituent Name | Linear 1,7-diphenylheptane skeleton, Benzenoid, Beta-ketoaldehyde, Monocyclic benzene moiety, Ketone, Ether, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC |
| Compound Name | 5-Methoxy-1,7-diphenyl-3-heptanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.007378363636363 |
| Inchi | InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3 |
| Smiles | COC(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Linear diarylheptanoids |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all