Summary

IMPPAT Phytochemical identifier: IMPHY009803

Phytochemical name: Sambacolignoside

Synonymous chemical names:
sambacolignoside, sambacolignoside (a secoiridoid glycoside)

External chemical identifiers:
CID:13995443

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Chemical structure information

SMILES:
OCC1OC(OC2OC=C(C(/C/2=CC)CC(=O)OCC2OC(OC34COC(C4COC3c3ccc(c(c3)OC)O)c3ccc(c(c3)OC)O)C(C(C2O)O)O)C(=O)OC)C(C(C1O)O)O

InChI:
InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+

InChIKey:
URBPIXMUXQEKHZ-DENHBWNVSA-N

DeepSMILES:
OCCOCOCOC=CC/C/6=CC)))CC=O)OCCOCOCCOCC5COC8cccccc6)OC)))O)))))))))cccccc6)OC)))O))))))))))CCC6O))O))O))))))))))C=O)OC))))))))CCC6O))O))O

Functional groups:
C/C=C1CC(C(=O)OC)=COC1OC(C)OC, CO, COC, COC(C)=O, COC(C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCC2CCCC(OC34COC(c5ccccc5)C3COC4c3ccccc3)O2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCC2CCCC(OC34COC(C5CCCCC5)C3COC4C3CCCCC3)O2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCC(CC23CCC(C4CCCCC4)C2CCC3C2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.767

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Chemical structure download