Summary

IMPPAT Phytochemical identifier: IMPHY005632

Phytochemical name: beta-Hydrastine

Synonymous chemical names:
beta-hydrastine, hydrastine, β-hydrastine

External chemical identifiers:
CID:197835, ChEMBL:CHEMBL1256919, ChEBI:69919, ZINC:ZINC000019972672, FDASRS:8890V3217X, SureChEMBL:SCHEMBL337253, MolPort-003-941-630

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2

InChI:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1

InChIKey:
JZUTXVTYJDCMDU-MOPGFXCFSA-N

DeepSMILES:
COccOC))cccc6C=O)O[C@@H]5[C@@H]NC)CCcc6ccOCOc5c9

Functional groups:
CN(C)C, c1cOCO1, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21

Scaffold Graph/Node level:
OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phthalide isoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.25

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Chemical structure download