Summary

IMPPAT Phytochemical identifier: IMPHY015368

Phytochemical name: 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-

Synonymous chemical names:
4,8,13-duvatriene-1,3-diol

External chemical identifiers:
CID:5367548

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Chemical structure information

SMILES:
C/C/1=C/CC/C(=CC(O)CC(/C=CC(CC1)C(C)C)(C)O)/C

InChI:
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-

InChIKey:
RIVKDDXPCFBMOV-KEBCYCLUSA-N

DeepSMILES:
C/C=C/CC/C=CCO)CC/C=CCCC%14))CC)C)))))C)O)))))/C

Functional groups:
C/C=C(C)C, C/C=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC=CCCCC=CCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 3.328

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Chemical structure download