Summary

IMPPAT Phytochemical identifier: IMPHY007089

Phytochemical name: Deserpidine

Synonymous chemical names:
canescine, deserpidine

External chemical identifiers:
CID:8550, ChEMBL:CHEMBL1200515, ChEBI:27478, ZINC:ZINC000004097186, FDASRS:9016E3VB47, SureChEMBL:SCHEMBL259343, MolPort-006-110-868

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

InChIKey:
CVBMAZKKCSYWQR-WCGOZPBSSA-N

DeepSMILES:
COC=O)[C@@H][C@@H]OC))[C@@H]C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)))))))))))))))))OC=O)cccOC))ccc6)OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1

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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: Yohimbine-like alkaloids

NP-Likeness score: 0.977

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Chemical structure download