2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-
PubChem CID: 6440670
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| Compound Synonyms | Kuwanon I, 81381-68-2, 2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@@H][C@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))))))))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[3-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H38O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 |
| Inchi Key | KBAPHKOHTBBCTO-PLGQSUQOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | kuwanon i |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c/C=C/C(c)=O, cC(C)=O, cO |
| Compound Name | 2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)- |
| Exact Mass | 678.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 678.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+/t29-,30-,36-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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