Summary

IMPPAT Phytochemical identifier: IMPHY014479

Phytochemical name: 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

Synonymous chemical names:
strictosidinic acid

External chemical identifiers:
CID:73806906

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Chemical structure information

SMILES:
OCC1OC(OC2OC=C(C(C2C=C)CC2NCCc3c2[nH]c2c3cccc2)C(=O)O)C(C(C1O)O)O

InChI:
InChI=1S/C26H32N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-6,11-12,15,18-19,21-23,25-32H,1,7-10H2,(H,33,34)

InChIKey:
CMMIVMFGFIBAGC-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCOC=CCC6C=C)))CCNCCcc6[nH]cc5cccc6)))))))))))))))C=O)O)))))))CCC6O))O))O

Functional groups:
C=CC, CNC, CO, COC(C)OC1CCC(C(=O)O)=CO1, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1

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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: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 2.266

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Chemical structure download