Summary

IMPPAT Phytochemical identifier: IMPHY009146

Phytochemical name: Secocrispiolide

Synonymous chemical names:
secocrispiolide

External chemical identifiers:
CID:90475612, ZINC:ZINC000014693727

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Chemical structure information

SMILES:
C=C1[C@H](CCOC1=O)Cc1c(C)cccc1C

InChI:
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)14(10)9-13-7-8-17-15(16)12(13)3/h4-6,13H,3,7-9H2,1-2H3/t13-/m1/s1

InChIKey:
KXYKHKYNFWGGQW-CYBMUJFWSA-N

DeepSMILES:
C=C[C@H]CCOC6=O)))))CccC)cccc6C

Functional groups:
C=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OCCC1Cc1ccccc1

Scaffold Graph/Node level:
CC1C(CC2CCCCC2)CCOC1O

Scaffold Graph level:
CC1CCCC(CC2CCCCC2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Xylenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 0.957

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Chemical structure download