Summary

IMPPAT Phytochemical identifier: IMPHY003210

Phytochemical name: Angelicolide

Synonymous chemical names:
angelicolide

External chemical identifiers:
CID:343166, ZINC:ZINC000005663800

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Chemical structure information

SMILES:
CCC[C@H]1[C@H](CCC)[C@]2([C@@]31OC(=O)C1=C3CCC=C1)OC(=O)C1=C2CCC=C1

InChI:
InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3/t19-,20-,23+,24+/m0/s1

InChIKey:
LSDFCPDLBLFHAT-UWXQAFAOSA-N

DeepSMILES:
CCC[C@H][C@H]CCC)))[C@][C@]4OC=O)C=C5CCC=C6)))))))))OC=O)C=C5CCC=C6

Functional groups:
O=C1OCC2=C1C=CCC2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2(CCC23OC(=O)C2=C3CCC=C2)C2=C1C=CCC2

Scaffold Graph/Node level:
OC1OC2(CCC23OC(O)C2CCCCC23)C2CCCCC12

Scaffold Graph level:
CC1CC2(CCC23CC(C)C2CCCCC23)C2CCCCC12

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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: 1.612

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Chemical structure download