Isogemichalcone C
PubChem CID: 10143276
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| Compound Synonyms | isogemichalcone C, CHEMBL463638, 3'-(4-Feruloyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalcone, [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, ((E)-4-(3-((E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl)-2,6-dihydroxyphenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, BDBM50250978, LMPK12120123, 376590-14-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCC1CCCC(C(C)CCC2CCCCC2)C1)CCC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccc/C=C/C=O)OC/C=C/CccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))/C)))))))ccc6O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCCC1CCCC(C(O)CCC2CCCCC2)C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511 |
| Iupac Name | [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT441 |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC=CCc1cccc(C(=O)C=Cc2ccccc2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFKHJNZDWNKYOY-MNYVGDBSSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.486 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.253 |
| Synonyms | isogemichalcone c |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, c/C=C/C(=O)OC, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Isogemichalcone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.392417461538463 |
| Inchi | InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all