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ScientificNameLabel
Contortadiol
PHCD compound ID : 1897
Chemical Names :
Contortadiol
Molecular Formula : C20H34O2
Molecular Weight : 306.25588
More Details :
Names & Synonyms: (E)-5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-en-1-ol , (E)-5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-2-penten-1-ol , (E)-5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol , (E)-5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-2-en-1-ol , (E)-5-(5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl)-3-methyl-pent-2-en-1-ol
Smiles: OC/C=C(/CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CO)\C
InChi : InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18+,19+,20+/m0/s1
InChi Key : InChIKey=MJHWZTRFACWHTA-UUVKMAFLSA-N
PubChem ID : 5316778
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.343407
Hydrogen bond donor count : 2 Electric dipole moment : 2.066
XLogP : 5.113 VDW volume : 342.07077
Molecular weight : 306.25588 HOMO-LUMO gap : 10.495000
Herb list :
Refrences & Litretures:
  
223.      Journal:'J. Med. Plants Res'      Year:'2013'      Volume:'7'      Page:'3003'      DOI:'10.5897/JMPR12.1270'      Title:'Chemical composition of the essential oil of Mentha pulegium L. from Taftan Area by means of gas chromatography/mass spectrometry (GC/MS)'
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