Summary

IMPPAT Phytochemical identifier: IMPHY015486

Phytochemical name: Angelicide

Synonymous chemical names:
angelicide

External chemical identifiers:
CID:5316848, SureChEMBL:SCHEMBL11987214

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Chemical structure information

SMILES:
CCC/C=C/1OC(=O)C2=C1CCC1C2C2(C1CCC)OC(=O)C1=C2CCC=C1

InChI:
InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-

InChIKey:
TYSOMZQRYGBSKN-ODLFYWEKSA-N

DeepSMILES:
CCC/C=COC=O)C=C5CCCC6CC4CCC))))OC=O)C=C5CCC=C6

Functional groups:
C/C=C1OC(=O)C(C)=C1C, O=C1OCC2=C1C=CCC2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1OC(=O)C2=C1CCC1CC3(OC(=O)C4=C3CCC=C4)C21

Scaffold Graph/Node level:
CC1OC(O)C2C1CCC1CC3(OC(O)C4CCCCC43)C12

Scaffold Graph level:
CC1CC(C)C2C1CCC1CC3(CC(C)C4CCCCC43)C12

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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: 3.273

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Chemical structure download