Summary

IMPPAT Phytochemical identifier: IMPHY001054

Phytochemical name: Alangimarckine

Synonymous chemical names:
alangimarckine, alangimarkine

External chemical identifiers:
CID:442159, ChEMBL:CHEMBL4449277, ChEBI:2536, ZINC:ZINC000004098011

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Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)cc(c(c3O)OC)OC

InChI:
InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1

InChIKey:
BZIKDLPHKDIUHH-PCYHDRSOSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))cccc6O))OC)))OC

Functional groups:
CN(C)C, CNC, cO, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Tyrosine alkaloids

NP Classifier Class: Carboline alkaloids, Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.32

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Chemical structure download