Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016579

Phytochemical name: Thaliporphine

Synonymous chemical names:
thaliporphine

External chemical identifiers:
CID:CID_100020, SureChEMBL:SCHEMBL177988

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Chemical structure information

SMILES:
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1OC)N(C)CC4

InChI:
InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3

InChIKey:
SAERKXUSZPTMCQ-UHFFFAOYSA-N

DeepSMILES:
COccc-ccO)cOC))ccc6CCc%10cc%14OC))))))NC)CC6

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML82240, MSBNK-Washington_State_Univ-BML82241, MSBNK-Washington_State_Univ-BML82242

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.369

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Chemical structure download