Summary

IMPPAT Phytochemical identifier: IMPHY006733

Phytochemical name: (1R,3S,6R,7R,8R,9S,10S,11S,13R,16R,17S)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

Synonymous chemical names:
ginkgolide j

External chemical identifiers:
CID:122173247, ZINC:ZINC000584567098

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@]([C@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@H]([C@@H]([C@]24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O

InChI:
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11+,15+,17+,18+,19-,20+/m0/s1

InChIKey:
LMEHVEUFNRJAAV-QRZUNLMMSA-N

DeepSMILES:
O=CO[C@H][C@][C@H]5C))O)[C@][C@]C5)[C@H]OC5=O)))[C@H][C@@H][C@@]5[C@@H]O8)OC=O)[C@@H]5O))))))CC)C)C)))O

Functional groups:
CO, COC(C)=O, CO[C@@H]1CCC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1

Scaffold Graph/Node level:
OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1

Scaffold Graph level:
CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1

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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: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 3.27

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Chemical structure download