Summary

IMPPAT Phytochemical identifier: IMPHY000696

Phytochemical name: Shinjulactone K

Synonymous chemical names:
shinjulactone k

External chemical identifiers:
CID:460541, ZINC:ZINC000136918242

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Chemical structure information

SMILES:
CC(=O)O[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@@H](C1=O)O)C

InChI:
InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,17-,18-,19+,21-,22+/m1/s1

InChIKey:
PTDBSDVVEJXDNB-BNCGWYJDSA-N

DeepSMILES:
CC=O)O[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[C@@H]C6=O))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)CCCC4CC(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: 3.26

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Chemical structure download