Summary

IMPPAT Phytochemical identifier: IMPHY005509

Phytochemical name: Nigakilactone F

Synonymous chemical names:
nigakilactone f, nigakilactone-f

External chemical identifiers:
CID:21125501, ChEMBL:CHEMBL4520111, ChEBI:80873, ZINC:ZINC000006030551

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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](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O

InChI:
InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1

InChIKey:
OFOPXAFBCZQTFU-KOEFXMDHSA-N

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

Functional groups:
CC(=O)OC, CO, 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: 3.57

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Chemical structure download