Summary

IMPPAT Phytochemical identifier: IMPHY000888

Phytochemical name: Simarubaceae

Synonymous chemical names:
glaucarubin

External chemical identifiers:
CID:441794, ChEMBL:CHEMBL1997250, ChEBI:5370, ZINC:ZINC000008221332, FDASRS:EH6H7VS52J

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Chemical structure information

SMILES:
CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C

InChI:
InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1

InChIKey:
LZKVXMYVBSNXER-YZPKDWIXSA-N

DeepSMILES:
CC[C@@]C=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))OC7))O))))))))))))O)C

Functional groups:
CC(=O)OC, CC(C)=CC, CO, COC(C)=O, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1

Scaffold Graph/Node level:
OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1

Scaffold Graph level:
CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34

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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: 3.802

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Chemical structure download