Temporary LOTUS id | LTS0210201 |
Name | Strictosidine |
Canonical SMILES | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21 |
2D SMILES | C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1NCCc2c1[nH]c1ccccc21 |
IUPAC name | methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]methyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate |
InChI | InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
InChIKey | XBAMJZTXGWPTRM-NTXHKPOFSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1C=CC(CC1)CC2NCCc3c4ccccc4[nH]c32 |