(2E)-3-(2,4-Dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-[(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)carbonyl]-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2-propen-1-one
PubChem CID: 14681574
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| Compound Synonyms | 128532-95-6, (2E)-3-(2,4-Dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-[(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)carbonyl]-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2-propen-1-one, (+)-Artonin D, 8QLU5CVK7G, DTXSID601098541, 2-Propen-1-one, 3-(2,4-dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-[(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)carbonyl]-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-, (2E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=C[C@H]ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))[C@@H][C@H]C6)cccccc6O)))O))))))C=O)cccccc6O))C=CCO6)C)C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCC3OCCCC3C2)C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-3-(2,4-dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]prop-2-en-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H36O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccc3c(c2)C=CCO3)c1 |
| Inchi Key | JIQSDJNLGMFGDV-LIKPGJMYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | artonin d |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, c/C=C/C(c)=O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | (2E)-3-(2,4-Dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-[(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)carbonyl]-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2-propen-1-one |
| Exact Mass | 676.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 676.7 |
| 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/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+/t28-,29+,35-/m1/s1 |
| Smiles | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=CC(=C5O)C(=O)/C=C/C6=C(C=C(C=C6)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145