Summary

IMPPAT Phytochemical identifier: IMPHY000631

Phytochemical name: Clerodane

Synonymous chemical names:
clerodane

Chemical structure information

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

InChI:
InChI=1S/C20H38/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h15-18H,7-14H2,1-6H3/t15?,16-,17+,18+,19-,20-/m0/s1

InChIKey:
UKXNCRFTOXSKTE-KFCWCOGWSA-N

DeepSMILES:
CCCCC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC[C@@H]6C))))))C))))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Colensane and Clerodane diterpenoids, Halimane diterpenoids

NP-Likeness score: 2.43

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Chemical structure download