Stercurensin
PubChem CID: 11778601
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| Compound Synonyms | Stercurensin, CHEBI:70659, 94388-75-7, CHEMBL1271362, 2',4'-dihydroxy-3'-methyl-6'-methoxychalcone, (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one, 2',4'-dihydroxy-6'-methoxy-3'-methylchalcone, SCHEMBL662966, DTXSID201151943, BDBM50482873, LMPK12120223, Q27138991, (2E)-1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-2-propen-1-one, (2E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one, 1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-2-propen-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=O)/C=C/cccccc6))))))))))O))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Isolated from Sterculia urens (karaya gum) |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B4URF0 |
| Iupac Name | (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUZVHLGKYJTCKP-CMDGGOBGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.083 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.912 |
| Synonyms | 1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-2-propen-1-one, 2',4'-Dihydroxy-6'-methoxy-3'-methylchalcone, Stercurensin, 2',4'-dihydroxy-6'-methoxy-3'-methylchalcone, stercurensin |
| Substituent Name | Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Cinnamic acid or derivatives, Acylphloroglucinol derivative, Methoxyphenol, Nitrotoluene, Phloroglucinol derivative, Benzenetriol, Acetophenone, Methoxybenzene, Aryl ketone, Styrene, Resorcinol, Phenol ether, O-cresol, Benzoyl, Anisole, Toluene, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Stercurensin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.199685342857142 |
| Inchi | InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ |
| Smiles | CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all