Summary

IMPPAT Phytochemical identifier: IMPHY009339

Phytochemical name: Papracinine

Synonymous chemical names:
papracinine

External chemical identifiers:
CID:101630423, ZINC:ZINC000015219648

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Chemical structure information

SMILES:
COc1cc2CC[N+]([C@]3(c2cc1O)Cc1c(C3)c2OCOc2cc1)([O-])C

InChI:
InChI=1S/C20H21NO5/c1-21(23)6-5-12-7-18(24-2)16(22)8-15(12)20(21)9-13-3-4-17-19(14(13)10-20)26-11-25-17/h3-4,7-8,22H,5-6,9-11H2,1-2H3/t20-,21?/m1/s1

InChIKey:
JNIPFMUGTLRRJS-VQCQRNETSA-N

DeepSMILES:
COcccCC[N+][C@]c6cc%10O))))CccC5)cOCOc5cc9)))))))))))[O-])C

Functional groups:
C[N+](C)(C)[O-], c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[NH2+]C21Cc2ccc3c(c2C1)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.339

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Chemical structure download