Summary

IMPPAT Phytochemical identifier: IMPHY005425

Phytochemical name: Deoxytubulosine

Synonymous chemical names:
deoxytubulosine

External chemical identifiers:
CID:165003, ChEMBL:CHEMBL4212545, ChEBI:4433, ZINC:ZINC000004102226

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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(c3)OC)OC

InChI:
InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1

InChIKey:
AVJZNOIWPGXYKM-LXFCCGDJSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))cccc6)OC)))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: 1.021

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Chemical structure download