Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013579

Phytochemical name: Orientalidine

Synonymous chemical names:
Orientalidine, orientalidine

External chemical identifiers:
CID:CID_185550, SureChEMBL:SCHEMBL5356310

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Chemical structure information

SMILES:
COc1c2c(CCN3[C@H]2Cc2c(C3)cc(c3c2COCO3)OC)cc2c1OCO2

InChI:
InChI=1S/C22H23NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,16H,3-4,7-11H2,1-2H3/t16-/m0/s1

InChIKey:
QJZHAQOTBKWPGS-INIZCTEOSA-N

DeepSMILES:
COcccCCN[C@H]6CccC6)cccc6COCO6))))))OC)))))))))))ccc6OCO5

Functional groups:
cOC, CN(C)C, cOCOC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c3c1CN1CCc4cc5c(cc4C1C3)OCO5)COCO2

Scaffold Graph/Node level:
C1OC2CC3CCN4CC5CCC6OCOCC6C5CC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4CC5CCC6CCCCC6C5CC4C3CC2C1

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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: 0.892

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Chemical structure download