Summary

IMPPAT Phytochemical identifier: IMPHY002302

Phytochemical name: Isoatisirene

Synonymous chemical names:
(-)-isoatisirene, isoatisirene

External chemical identifiers:
CID:101277373, ZINC:ZINC000238767018

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Chemical structure information

SMILES:
CC1=C[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/h13,15-17H,5-12H2,1-4H3/t15-,16+,17-,19+,20+/m0/s1

InChIKey:
IHPFOQKQHPUQBG-YQXATGRUSA-N

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

Functional groups:
CC(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC1CC2C1CCCCC1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CC1)CC23

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CC1)CC23

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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: 2.806

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Chemical structure download