Summary

IMPPAT Phytochemical identifier: IMPHY009326

Phytochemical name: Nigakilactone B

Synonymous chemical names:
negakilactone-b, nigakilactone b

External chemical identifiers:
CID:12313347, ChEMBL:CHEMBL2228444, ChEBI:80861, ZINC:ZINC000033833019

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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]1O)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C

InChI:
InChI=1S/C22H32O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15,17-19,24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,17-,18+,19+,21-,22+/m1/s1

InChIKey:
DCUOEDHQKMLWHI-PJZZLEGSSA-N

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

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: 3.459

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Chemical structure download