Summary

IMPPAT Phytochemical identifier: IMPHY011525

Phytochemical name: Ent-atiserene

Synonymous chemical names:
(-)-atisiren, (-)-atisirene

External chemical identifiers:
CID:101297699, ChEBI:138219, ZINC:ZINC000059779146

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Chemical structure information

SMILES:
C=C1C[C@@]23CC[C@H]1C[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C

InChI:
InChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20+/m0/s1

InChIKey:
LFRRHLVVLXYROS-YQXATGRUSA-N

DeepSMILES:
C=CC[C@]CC[C@H]6C[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C1CCCCC1CC3

Scaffold Graph/Node level:
CC1CC23CCC1CC2C1CCCCC1CC3

Scaffold Graph level:
CC1CC23CCC1CC2C1CCCCC1CC3

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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: Atisane diterpenoids

NP-Likeness score: 3.067

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Chemical structure download