Summary

IMPPAT Phytochemical identifier: IMPHY000417

Phytochemical name: Methyl isocupressate

Synonymous chemical names:
methyl isocupressate

External chemical identifiers:
CID:101160945

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Chemical structure information

SMILES:
C=C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)C

InChI:
InChI=1S/C21H34O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,15,17-18H,1,3,8-14H2,2,4-6H3/t15-,17+,18-,20-,21+/m1/s1

InChIKey:
WFJMWMGFBGFWGK-APOUVHJUSA-N

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

Functional groups:
C=C(C)C, C=CC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 2.841

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Chemical structure download