Isobavachalcone
PubChem CID: 5281255
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| Compound Synonyms | Isobavachalcone, 20784-50-3, Corylifolinin, Isobacachalcone, 4-Hydroxyisocordoin, ZWO2SC993A, CHEBI:28106, 2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone, UNII-ZWO2SC993A, Corylifolinin, Isobacachalcone, (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-, 54676-49-2, 2',4',4-trihydroxy-3'-prenylchalcone, CHALCONE, 2',4,4'-TRIHYDROXY-3'-(3-METHYL-2-BUTENYL)-, (2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, 1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (2E)-1-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE, 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-, 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-, 4-Hydroxyisocordoim, (E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (2E)-1-(2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, Isobavachalcone (Standard), SCHEMBL600137, Corylifolinin(Isobavachalcone)?, CHEMBL253467, DUWPGRAKHMEPCM-IZZDOVSWSA-N, DTXSID601317123, GLXC-04509, Isobavachalcone, >=98% (HPCE), BDBM50441633, HY-13065R, LMPK12120039, s5456, AKOS015912636, CCG-267747, CS-0430, FI73915, (E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one, AC-34001, AS-74506, DA-74540, HY-13065, NS00121161, C08648, Q27103503, 2',4',4-Trihydroxy-3'-[3''-methylbut-3''-enyl]chalcone, (e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)-phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one, 1-[2,4-Dihydroxy-3-(3-methyl-but-2-enyl)-phenyl]-3-(4-hydroxy-phenyl)-propenone, 2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)/C=C/cccccc6))O)))))))))))))))C |
| Heavy Atom Count | 24.0 |
| 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 | 470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511, n.a., P12931, P35968, P51452, P17706, P18031, Q16236, P14679, Q60795 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUWPGRAKHMEPCM-IZZDOVSWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.73 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.299 |
| Synonyms | corylifolinin, isobavachalcone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | Isobavachalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| 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 | -5.1041312 |
| Inchi | InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ |
| Smiles | CC(=CCC1=C(C=CC(=C1O)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 Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ducrosia Ismaelis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all