Summary

IMPPAT Phytochemical identifier: IMPHY013491

Phytochemical name: Microcarpine

Synonymous chemical names:
microcarpine

External chemical identifiers:
CID:54611245

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C(=O)O/C/2=C/c1c(CCN(C)C)cc2c(c1O)OCO2

InChI:
InChI=1S/C22H23NO7/c1-23(2)8-7-12-9-17-21(29-11-28-17)19(24)14(12)10-16-13-5-6-15(26-3)20(27-4)18(13)22(25)30-16/h5-6,9-10,24H,7-8,11H2,1-4H3/b16-10+

InChIKey:
JUQYFQUYIWWESV-MHWRWJLKSA-N

DeepSMILES:
COccOC))cccc6C=O)O/C/5=C/ccCCNC)C))))cccc6O))OCO5

Functional groups:
CN(C)C, c/C=C1ccC(=O)O1, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21

Scaffold Graph/Node level:
OC1OC(CC2CCC3OCOC3C2)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCC3CCCC3C2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.781

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Chemical structure download