| Phytochemical Name : Rottlerin |
| PCNDIDR0040 |
| Pubchem CID : 5281847 |
| Molecular formula: C30H28O8 |
| Canonical SMILES : CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=CC=C4)O)O |
Synonymes : rottlerin|Mallotoxin|82-08-6|Kamalin|NSC 56346|NSC 94525|C30H28O8|EINECS 201-395-4|UNII-E29LP3ZMUH|E29LP3ZMUH|(E)-1-(6-((3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-2-propen-1-one|BRN 0070757|CHEMBL34241|BMK1-F10|CHEBI:8899|NSC56346|NSC94525|NSC-56346|NSC-94525|R 5648|(E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one|(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one|1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenyl-propenone|1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one|5-18-05-00695 (Beilstein Handbook Reference)|(2E)-1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenylprop-2-en-1-one|3'-[(8-Cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone|5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-acetylbenzyl)-8-cinnamoyl-1,2-chromene|Acetophenone, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-|SR-01000076106|1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one|(2E)-1-(6-(3-ACETYL-2,4,6-TRIHYDROXY-5-METHYLBENZYL)-5,7-DIHYDROXY-2,2-DIMETHYL-2H-CHROMEN-8-YL)-3-PHENYLPROP-2-EN-1-ONE|(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one|2-Propen-1-one, 1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-, (E)-|2-Propen-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-, (E)-|Mallotoxin; NSC 56346; NSC 94525|MFCD00017361|R5648 (Rottlerin)|ROTTLERIN [MI]|NSC 94525Mallotoxin|BiomolKI_000058|BiomolKI2_000064|D0R1JI|Lopac0_001052|BSPBio_001080|MLS003370622|SCHEMBL148175|GTPL2611|SCHEMBL1537089|BCBcMAP01_000019|CHEBI:92065|Rottlerin - CAS 82-08-6|DTXSID30231502|HMS1362F21|HMS1792F21|HMS1990F21|HMS3263C06|HMS3403F21|1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one|Tox21_501052|BDBM50126829|CCG-36482|HB0561|LMPK12120428|AKOS024282482|LP01052|SDCCGSBI-0051022.P002|IDI1_002135|NCGC00025228-02|NCGC00025228-03|NCGC00025228-04|NCGC00025228-05|NCGC00025228-06|NCGC00025228-07|NCGC00025228-08|NCGC00025228-09|NCGC00025228-10|NCGC00025228-11|NCGC00025228-12|NCGC00025228-19|NCGC00261737-01|HY-18980|MS-29589|SMR000058242|CS-0014823|EU-0101052|S7862|F88130|Q7370686|SR-01000076106-2|SR-01000076106-3|SR-01000076106-6|BRD-K03816923-001-03-9|BRD-K39256324-001-01-5|Z2583131081|(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-3-phenyl-prop-2-en-1-one|(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-on|(E)-1-[6-[(3-Acetyl-2,4,6-trihydroxy-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one|1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one|3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-acetophenone|6-(3-Acetyl-2,4,6-trihydroxy-5-methylbenzyl)-2,2-dimethyl-8-(3-phenylpropenoyl)-2H-1-benzopyran-5,7-diol |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.570 |
| Log Po/w (XLOGP3) : 5.910 |
| Log Po/w (WLOGP) : 5.180 |
| Log Po/w (MLOGP) : 1.660 |
| Log Po/w (SILICOS-IT) : 5.550 |
| Consensus Log Po/w : 4.370 |

