Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018159

Phytochemical name: E-Muurola-3,5-diene

Synonymous chemical names:
E-Muurola-3,5-diene

External chemical identifiers:
CID:CID_6431130

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Chemical structure information

SMILES:
CC1=CCC2C(=C1)[C@@H](CC[C@H]2C)C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13+,14?/m1/s1

InChIKey:
JOCWPECWTZZSSX-AMIUJLCOSA-N

DeepSMILES:
CC=CCCC=C6)[C@@H]CC[C@H]6C))))CC)C

Functional groups:
CC1=CCCC(=C1)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCCC2=C1

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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.489

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Chemical structure download