Summary

IMPPAT Phytochemical identifier: IMPHY005164

Phytochemical name: Majdine

Synonymous chemical names:
majdine

External chemical identifiers:
CID:21627963, ChEMBL:CHEMBL2333535, ZINC:ZINC000014585356

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2ccc(c1OC)OC)C

InChI:
InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1

InChIKey:
TTZWEOINXHJHCY-UHJVZONPSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6OC)))OC)))))))))))))))))C

Functional groups:
CN(C)C, COC(=O)C(C)=COC, cNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CC3COCCC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.852

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Chemical structure download