Summary

IMPPAT Phytochemical identifier: IMPHY016712

Phytochemical name: Isorotundene

Synonymous chemical names:
isorotundene

External chemical identifiers:
CID:91753591

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Chemical structure information

SMILES:
C=C1CC2(C)CC[C@@H]1C[C@@H]1[C@H]2CC[C@@H]1C

InChI:
InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15?/m0/s1

InChIKey:
NPHFULIVCUBDDN-KNDSXMFQSA-N

DeepSMILES:
C=CCCC)CC[C@@H]6C[C@@H][C@H]7CC[C@@H]5C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC1CC1CCCC21

Scaffold Graph/Node level:
CC1CC2CCC1CC1CCCC21

Scaffold Graph level:
CC1CC2CCC1CC1CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Rotundane sesquiterpenoids

NP-Likeness score: 3.155

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Chemical structure download