Summary

IMPPAT Phytochemical identifier: IMPHY003154

Phytochemical name: 10-Methylstrictosidine

Synonymous chemical names:
10-methylstrictosidine

External chemical identifiers:
CID:25109978, ChEMBL:CHEMBL401802, ZINC:ZINC000029045924

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Chemical structure information

SMILES:
C=C[C@@H]1[C@@H](OC=C([C@H]1C[C@@H]1NCCc2c1[nH]c1c2cc(cc1)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H36N2O9/c1-4-14-16(10-20-22-15(7-8-29-20)17-9-13(2)5-6-19(17)30-22)18(26(35)36-3)12-37-27(14)39-28-25(34)24(33)23(32)21(11-31)38-28/h4-6,9,12,14,16,20-21,23-25,27-34H,1,7-8,10-11H2,2-3H3/t14-,16-,20-,21+,23+,24-,25+,27-,28-/m0/s1

InChIKey:
HNVIJOZSJHJKHW-QUFAZMNRSA-N

DeepSMILES:
C=C[C@@H][C@@H]OC=C[C@H]6C[C@@H]NCCcc6[nH]cc5cccc6))C))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CNC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, 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: 2.038

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Chemical structure download