Summary

IMPPAT Phytochemical identifier: IMPHY014587

Phytochemical name: 12-Methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial

Synonymous chemical names:
12-methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial

External chemical identifiers:
CID:101664165, ZINC:ZINC000014508478

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Chemical structure information

SMILES:
O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(OC)c(cc1C=O)C(C)C

InChI:
InChI=1S/C21H30O3/c1-14(2)16-10-15(12-22)17(11-18(16)24-6)21(5)9-7-8-20(3,4)19(21)13-23/h10-14,19H,7-9H2,1-6H3/t19-,21+/m0/s1

InChIKey:
SSXHPHMXIMAVBZ-PZJWPPBQSA-N

DeepSMILES:
O=C[C@H]CC)C)CCC[C@]6C)cccOC))ccc6C=O))))CC)C

Functional groups:
CC=O, cC=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCCC2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secoabietane diterpenoids

NP-Likeness score: 1.672

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Chemical structure download