Summary

IMPPAT Phytochemical identifier: IMPHY015138

Phytochemical name: 11-Epi-6,10-epoxybisabol-2-en-12-al

Synonymous chemical names:
11-epi-6,10-epoxybisabol-2-en-12-al

External chemical identifiers:
CID:91747472

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Chemical structure information

SMILES:
O=CC(C1CC[C@@H](C2C(O1)CC(C)C=C2)C)C

InChI:
InChI=1S/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,6,9-15H,5,7-8H2,1-3H3/t10?,11-,12?,13?,14?,15?/m0/s1

InChIKey:
HAICQTPYRLMCFN-ZOHUBXJXSA-N

DeepSMILES:
O=CCCCC[C@@H]CCO7)CCC)C=C6))))))C)))))C

Functional groups:
CC=CC, CC=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCOC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2OC1

Scaffold Graph level:
C1CCC2CCCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP-Likeness score: 2.673

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Chemical structure download