Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007964

Phytochemical name: Neocurdione

Synonymous chemical names:
neocurdione, Neocurdione

External chemical identifiers:
CID:CID_24836956

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Chemical structure information

SMILES:
C/C/1=C/CC[C@H](C)C(=O)C[C@@H](C(=O)C1)C(C)C

InChI:
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13+/m0/s1

InChIKey:
KDPFMRXIVDLQKX-BLJGWETHSA-N

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

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

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: Germacrane sesquiterpenoids

NP-Likeness score: 2.453

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Chemical structure download