Summary

IMPPAT Phytochemical identifier: IMPHY002776

Phytochemical name: Shinjulactone G

Synonymous chemical names:
shinjulactone g

External chemical identifiers:
CID:101320292, ZINC:ZINC000238782319

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Chemical structure information

SMILES:
OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)[C@H]([C@@H]([C@@H]2[C@@]1([C@@H](C3)C(=CC(=O)[C@H]1O)C)C)O)O

InChI:
InChI=1S/C20H28O7/c1-8-4-12(22)18(26)19(3)10(8)5-13-20(7-21)11(6-14(23)27-13)9(2)15(24)16(25)17(19)20/h4,9-11,13,15-18,21,24-26H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16+,17-,18-,19+,20-/m1/s1

InChIKey:
LJFUYRFBAVXLSK-HMQKOHLWSA-N

DeepSMILES:
OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)[C@H][C@@H][C@@H]%10[C@@][C@@H]C%12)C=CC=O)[C@H]6O))))C)))C)))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4CCCC(C2C1)C43

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4CCCC(C2C1)C43

Scaffold Graph level:
CC1CC2CCCC3C4CC(C)CCC4CC(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: 3.419

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Chemical structure download