Summary

IMPPAT Phytochemical identifier: IMPHY003228

Phytochemical name: O-Methyltubulosine

Synonymous chemical names:
dimethyltubulosine

External chemical identifiers:
CID:280145, ZINC:ZINC000004962848, FDASRS:EC2567JY2T

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1CCN[C@@H](c1[nH]2)C[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC

InChI:
InChI=1S/C30H39N3O3/c1-5-18-17-33-11-9-19-14-28(35-3)29(36-4)16-23(19)27(33)13-20(18)12-26-30-22(8-10-31-26)24-15-21(34-2)6-7-25(24)32-30/h6-7,14-16,18,20,26-27,31-32H,5,8-13,17H2,1-4H3/t18-,20-,26+,27-/m0/s1

InChIKey:
YQCYWTNBMKOEPG-CWYCPHMGSA-N

DeepSMILES:
COcccccc6)cCCN[C@@H]c6[nH]9))C[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC

Functional groups:
CN(C)C, CNC, 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: 0.933

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Chemical structure download