cassumunin A
PubChem CID: 10460395
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| Compound Synonyms | cassumunin A, (1E,6E)-1-[3-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-yl]-4-hydroxy-5-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione, Cassumunin-a, (1E,6E)-1-(3-((E)-4-(3,4-dimethoxyphenyl)but-3-en-2-yl)-4-hydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione, CHEMBL473041 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC(C)CCC1CCCC(CCCC2CCCCC2)C1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O))C/C=C/cccccc6)OC)))OC))))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CC(O)CCC1CCCC(CCCC2CCCCC2)C1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,6E)-1-[3-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-yl]-4-hydroxy-5-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H34O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)CC(=O)C=Cc1cccc(CC=Cc2ccccc2)c1 |
| Inchi Key | JNTVWGHEMUSWQN-BRLOHPTNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | cassumunin a |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C, c/C=C/C(C)=O, cO, cOC |
| Compound Name | cassumunin A |
| Exact Mass | 558.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 558.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H34O8/c1-21(6-7-22-11-15-29(38-2)31(18-22)40-4)27-16-24(19-32(41-5)33(27)37)9-13-26(35)20-25(34)12-8-23-10-14-28(36)30(17-23)39-3/h6-19,21,36-37H,20H2,1-5H3/b7-6+,12-8+,13-9+ |
| Smiles | CC(/C=C/C1=CC(=C(C=C1)OC)OC)C2=C(C(=CC(=C2)/C=C/C(=O)CC(=O)/C=C/C3=CC(=C(C=C3)O)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diarylheptanoids |
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