Summary

IMPPAT Phytochemical identifier: IMPHY013597

Phytochemical name: Boerhadiffusene

Synonymous chemical names:
boerhadiffusene

External chemical identifiers:
CID:100933427

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Chemical structure information

SMILES:
CC(CCCC1CCCC(C1)(C)C)CCCC(C/C=C/C1=C(C)CCCC1(C)C)C

InChI:
InChI=1S/C30H54/c1-24(15-9-18-27-19-12-21-29(4,5)23-27)13-8-14-25(2)16-10-20-28-26(3)17-11-22-30(28,6)7/h10,20,24-25,27H,8-9,11-19,21-23H2,1-7H3/b20-10+

InChIKey:
CULXOYWCXZXOLD-KEBDBYFISA-N

DeepSMILES:
CCCCCCCCCCC6)C)C)))))))))CCCCC/C=C/C=CC)CCCC6C)C))))))))))C

Functional groups:
C/C=C/C(C)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC1=CCCCC1)CCCCCCCCCC1CCCCC1

Scaffold Graph/Node level:
C(CCCCCC1CCCCC1)CCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCC1CCCCC1)CCCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cyclophytane diterpenoids, Labdane diterpenoids

NP-Likeness score: 1.801

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Chemical structure download