Summary

IMPPAT Phytochemical identifier: IMPHY004307

Phytochemical name: Isoreserpiline

Synonymous chemical names:
isoreserpiline

External chemical identifiers:
CID:161345, ZINC:ZINC000059796449, FDASRS:3T56CD574C, SureChEMBL:SCHEMBL17088384, MolPort-006-111-906

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C

InChI:
InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19-/m0/s1

InChIKey:
FGWJRZQNNZVCHR-HAHWVIBASA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C

Functional groups:
CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Yohimbine-like alkaloids

NP-Likeness score: 1.3

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Chemical structure download