Summary
IMPPAT Phytochemical identifier: IMPHY011773
Phytochemical name: (1'beta)-10,11-Dimethoxytubulosan-8'-ol
Synonymous chemical names:isotubulosine
External chemical identifiers:CID:165327, ZINC:ZINC000013099112
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)OCInChI:
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/s1InChIKey:
JRVWIILYWSBUMC-CMWZJFIZSA-NDeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@@H]NCCcc6[nH]cc5cccc6))O))))))))))))))))cccc6)OC)))OCFunctional groups:
CN(C)C, CNC, cO, cOC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21Scaffold Graph level:
C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download