Summary

IMPPAT Phytochemical identifier: IMPHY003998

Phytochemical name: Neocnidilide

Synonymous chemical names:
neocnidilide, sedanolide

External chemical identifiers:
CID:3083857, ChEMBL:CHEMBL2252754, ChEBI:80853, ZINC:ZINC000005273746, FDASRS:9GXU758IFX, SureChEMBL:SCHEMBL16438100

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Chemical structure information

SMILES:
CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12

InChI:
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

InChIKey:
UPJFTVFLSIQQAV-KOLCDFICSA-N

DeepSMILES:
CCCC[C@@H]OC=O)C=CCCC[C@@H]96

Functional groups:
CC=C1CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2CCCC=C12

Scaffold Graph/Node level:
OC1OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isobenzofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 2.102

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Chemical structure download