Broussochalcone A
PubChem CID: 6438825
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| Compound Synonyms | Broussochalcone A, 99217-68-2, (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, CHEMBL115452, 8991DSI89V, broussochalcone, UNII-8991DSI89V, SCHEMBL431919, BDBM50121025, LMPK12120051, DA-51425, HY-142125, CS-0377836, Q27270026, (E)-1-[2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-3-(3,4-dihydroxy-phenyl)-propenone, (2E)-1-(2,4-DIHYDROXY-5-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(3,4-DIHYDROXYPHENYL)-2-PROPEN-1-ONE, (2E)-1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, 1-(2,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, 1353636-45-9, 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-5-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(3,4-DIHYDROXYPHENYL)-, (2E)-, 2-Propen-1-one, 1-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-3-(3,4-dihydroxyphenyl)-, (E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCcccC=O)/C=C/cccccc6)O))O))))))))ccc6O)))O)))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P11511, n.a., P07265, P47989, O43451, Q2KIM0, C0HJB3 |
| Iupac Name | (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178, NPT967, NPT497 |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEALTYYKRMRXTG-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.15 |
| Logs | -3.334 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.23 |
| Synonyms | broussochalcone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | Broussochalcone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| 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 | -4.968025000000001 |
| Inchi | InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+ |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C |
| 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 Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all