Summary

IMPPAT Phytochemical identifier: IMPHY011784

Phytochemical name: Tubulosine

Synonymous chemical names:
marckine, tubulosine, tubulosine (al 64)

External chemical identifiers:
CID:72341, ChEMBL:CHEMBL518568, ChEBI:9775, ZINC:ZINC000003954386, FDASRS:112A6Z7SN5, SureChEMBL:SCHEMBL1920742

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Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC

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

InChIKey:
JRVWIILYWSBUMC-PRUVNFMMSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6))O))))))))))))))))cccc6)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: 1.203

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Chemical structure download