Summary

IMPPAT Phytochemical identifier: IMPHY005256

Phytochemical name: Nigakilactone C

Synonymous chemical names:
nigakilactone-c

External chemical identifiers:
CID:185556, ChEBI:80871, ZINC:ZINC000031502513

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Chemical structure information

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

InChI:
InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/m1/s1

InChIKey:
JFFUKRBVELYCPJ-FIKFPIMESA-N

DeepSMILES:
CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)C))))[C@]C)[C@@H]C6)[C@H]C)C=CC6=O))OC))))))))C

Functional groups:
CC(=O)OC, COC, 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: 3.273

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Chemical structure download