Summary

IMPPAT Phytochemical identifier: IMPHY013702

Phytochemical name: Artenolide

Synonymous chemical names:
artenolide

External chemical identifiers:
CID:131752206, ChEBI:175952

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C1=C2C2(C)CC1C1(C2)C(=O)O[C@H]2[C@H]1CCC(C1=CC(C(C21)(C)O)O)(C)O)(C)O

InChI:
InChI=1S/C30H40O8/c1-13-14-6-8-28(4,35)19-17-11-26(2,21(19)22(14)37-24(13)32)12-30(17)15-7-9-27(3,34)16-10-18(31)29(5,36)20(16)23(15)38-25(30)33/h10,13-15,17-18,20,22-23,31,34-36H,6-9,11-12H2,1-5H3/t13-,14-,15+,17?,18?,20?,22-,23-,26?,27?,28-,29?,30?/m0/s1

InChIKey:
INWDFSUZZFAFBJ-HXCFRXSLSA-N

DeepSMILES:
C[C@@H]C=O)O[C@H][C@H]5CC[C@]C=C7CC)CC5CC5)C=O)O[C@H][C@H]5CCCC=CCCC%105)C)O))O))))C)O))))))))))))))C)O

Functional groups:
CC(=O)OC, CC(C)=C(C)C, CC=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3=C(C4CC3C3(C4)C(=O)OC4C5CCC=C5CCCC43)C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(C4CC3C3(C4)C(O)OC4C5CCCC5CCCC43)C2O1

Scaffold Graph level:
CC1CC2CCCC3C(C4CC3C3(C4)C(C)CC4C5CCCC5CCCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 2.426

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Chemical structure download