Summary

IMPPAT Phytochemical identifier: IMPHY010239

Phytochemical name: ent-Kaurenal

Synonymous chemical names:
ent-kaur-16-en-19-al

External chemical identifiers:
CID:443466, ChEBI:29609

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Chemical structure information

SMILES:
O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C

InChI:
InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1

InChIKey:
JCAVDWHQNFTFBW-XRNRSJMDSA-N

DeepSMILES:
O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)C=C)C7))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCCCC4C2CCC1C3

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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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.354

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Chemical structure download