Summary

IMPPAT Phytochemical identifier: IMPHY001196

Phytochemical name: Lygodinolide

Synonymous chemical names:
lygodinolide

External chemical identifiers:
CID:102059585, ZINC:ZINC000169669836

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Chemical structure information

SMILES:
C=C1CC[C@H]2[C@@]([C@]31Oc1c(C3)c(=O)oc(c1C)C)(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C

InChI:
InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3/t19-,20+,25-,26+,27-/m0/s1

InChIKey:
ABBZZTOIFXCLFD-YJHFSHLRSA-N

DeepSMILES:
C=CCC[C@H][C@@][C@@]6OccC5)c=O)occ6C))C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C

Functional groups:
C=C(C)C, CC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CCC(=O)CC3CCC2C12Cc1c(ccoc1=O)O2

Scaffold Graph/Node level:
CC1CCC2C3CCC(O)CC3CCC2C12CC1C(O)OCCC1O2

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC(C)C32CC3CCCC(C)C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids, Diterpenoids

NP Classifier Class: Breviane diterpenoids, Spriromeroterpenoids, Triketide meroterpenoids

NP-Likeness score: 2.68

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Chemical structure download