Sappanchalcone
PubChem CID: 5319493
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| Compound Synonyms | Sappanchalcone, 94344-54-4, CHEBI:66172, (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one, 2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-, 3,4,4'-Trihydroxy-2'-methoxychalcone, (2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-, CHEMBL476986, SCHEMBL2835459, SCHEMBL25207614, DTXSID501317382, BDBM50607853, LMPK12120114, AKOS022186153, DA-77679, HY-59001, MS-24086, CS-0006526, G14089, Q27134703, (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxy-phenyl)prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Cinnamylphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12931, P35968, P10721, P00533, P11362, P21802, P08581 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVGNTXGHBHMJDO-QHHAFSJGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -2.763 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.579 |
| Synonyms | sappanchalcone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Sappanchalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -3.411811742857142 |
| Inchi | InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+ |
| Smiles | COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| 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 Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all