Summary

IMPPAT Phytochemical identifier: IMPHY008764

Phytochemical name: Premcoryoside

Synonymous chemical names:
premcoryoside

External chemical identifiers:
CID:101937326, ZINC:ZINC000255227574

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C45H58O24/c1-18-31(52)33(54)35(56)43(64-18)68-39-37(58)42(61-12-10-20-4-7-24(48)26(50)14-20)66-28(38(39)67-29(51)8-5-19-3-6-23(47)25(49)13-19)17-62-40(59)22-16-63-41(30-21(22)9-11-45(30,2)60)69-44-36(57)34(55)32(53)27(15-46)65-44/h3-8,13-14,16,18,21,27-28,30-39,41-44,46-50,52-58,60H,9-12,15,17H2,1-2H3/b8-5+/t18-,21+,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,41-,42+,43-,44-,45-/m0/s1

InChIKey:
LPZNWBWAJWXXLI-VEZOBOJQSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C(COC(=O)C2=COC(OC3CCCCO3)C3CCCC23)OC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(COC(O)C2COC(OC3CCCCO3)C3CCCC23)OC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CCC(C)C2CCC(CC3CCCCC3)C3CCCC23)CC(CCCC2CCCCC2)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.828

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Chemical structure download