Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002968

Phytochemical name: Tetrahydropalmatine

Synonymous chemical names:
tetrahydropalmatine, hyndarine, rotundine, Gindarine, Tetrahydropalmatine, gindarine, tetrahydropalmitine, (-)-tetrahydropalmatine

External chemical identifiers:
CID:CID_72301, ChEMBL:CHEMBL487182, ChEBI:CHEBI:16563, ZINC:ZINC000019535049, FDASRS:3X69CO5I79, SureChEMBL:SCHEMBL230850, MolPort-000-881-202

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Chemical structure information

SMILES:
COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC

InChI:
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1

InChIKey:
AEQDJSLRWYMAQI-KRWDZBQOSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10OC)))))CccC6)cOC))ccc6))OC

Functional groups:
cOC, CN(C)C

Link to spectral information:
MSBNK-Keio_Univ-KO009286, MSBNK-Keio_Univ-KO009285, MSBNK-Keio_Univ-KO009284, MSBNK-Keio_Univ-KO004166, MSBNK-Keio_Univ-KO009283, MSBNK-Keio_Univ-KO004164, MSBNK-Keio_Univ-KO004163, MSBNK-Keio_Univ-KO004162, MSBNK-Keio_Univ-KO004165

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 0.866

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Chemical structure download