Summary

IMPPAT Phytochemical identifier: IMPHY000128

Phytochemical name: Nigakilactone A

Synonymous chemical names:
nigakilactone-a

External chemical identifiers:
CID:10452259, ChEBI:80860, ZINC:ZINC000033833016

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Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C

InChI:
InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1

InChIKey:
ZIVURVYGGHVTQO-CUCOLZSJSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]O)[C@@H][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.368

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Chemical structure download