Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007958

Phytochemical name: Acetoxyneocurdione

Synonymous chemical names:
acetoxyneocurdione, Acetoxyneocurdione

External chemical identifiers:
CID:CID_14543211

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Chemical structure information

SMILES:
CC(=O)OCC([C@H]1CC(=O)[C@@H](C)CC/C=C(/CC1=O)\C)C

InChI:
InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13?,15+/m0/s1

InChIKey:
NROLLRKCRCVSPY-LUMIAXQDSA-N

DeepSMILES:
CC=O)OCC[C@H]CC=O)[C@@H]C)CC/C=C/CC%10=O)))\C)))))))))C

Functional groups:
COC(C)=O, CC(=O)C, C/C=C(\C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCCCC(=O)CC1

Scaffold Graph/Node level:
OC1CCCCCCC(O)CC1

Scaffold Graph level:
CC1CCCCCCC(C)CC1

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Chemical classification

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.243

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Chemical structure download