Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009186

Phytochemical name: Protosinomenine

Synonymous chemical names:
Protosinomenine, protosinomenine

External chemical identifiers:
CID:CID_102067840, ZINC:ZINC000014681326

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Chemical structure information

SMILES:
COc1ccc(cc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)O

InChI:
InChI=1S/C19H23NO4/c1-20-7-6-13-10-17(22)19(24-3)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1

InChIKey:
HZRFPHXHCRIHFX-OAHLLOKOSA-N

DeepSMILES:
COcccccc6O)))C[C@H]NC)CCcc6ccOC))cc6)O

Functional groups:
cOC, cO, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.053

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Chemical structure download