Summary

IMPPAT Phytochemical identifier: IMPHY011624

Phytochemical name: Capnoidine

Synonymous chemical names:
(-) adlumidine, (-)-adlumidine

External chemical identifiers:
CID:120698, ChEMBL:CHEMBL1437488, ChEBI:68991, ZINC:ZINC000019899010, FDASRS:LV8QH3HB1R

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Chemical structure information

SMILES:
CN1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1

InChI:
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1

InChIKey:
IYGYMKDQCDOMRE-QZTJIDSGSA-N

DeepSMILES:
CNCCcc[C@@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3

Scaffold Graph/Node level:
OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12

Scaffold Graph level:
CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phthalide isoquinolines

NP Classifier Biosynthetic pathway: Alkaloids, Polyketides

NP Classifier Superclass: Tyrosine alkaloids, Cyclic polyketides

NP Classifier Class: Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.415

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Chemical structure download