Summary

IMPPAT Phytochemical identifier: IMPHY005307

Phytochemical name: (2|A,6|A,9|A)-2-hydroxy-6,18-epoxypimara-7,15-dien-18-one

Synonymous chemical names:
momilactone c

External chemical identifiers:
CID:188452, ZINC:ZINC000006067331

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)C[C@H](O)C[C@@]4(C(=O)O3)C)C1

InChI:
InChI=1S/C20H28O3/c1-5-18(2)7-6-14-12(9-18)8-15-16-19(14,3)10-13(21)11-20(16,4)17(22)23-15/h5,8,13-16,21H,1,6-7,9-11H2,2-4H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1

InChIKey:
VSXVHWPQGHHXGS-GYNABYOXSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6C)C[C@H]O)C[C@@]6C=O)O9))C)))))))))C6

Functional groups:
C=CC, CC(=O)OC, CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=C3CCCCC3C3CCCC1C23

Scaffold Graph/Node level:
OC1OC2CC3CCCCC3C3CCCC1C23

Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.765

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Chemical structure download