Summary

IMPPAT Phytochemical identifier: IMPHY014446

Phytochemical name: Sabadilla

Synonymous chemical names:
veratrin

External chemical identifiers:
CID:56843205

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C.COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C

InChI:
InChI=1S/C36H51NO11.C32H49NO9/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5;1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3;6,17,19-24,34,36-40H,7-16H2,1-5H3/b;18-6-/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-;17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m00/s1

InChIKey:
VRNFXUOQGOAQBZ-DYXAMGHASA-N

DeepSMILES:
C/C=CC=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C)))))))/C.COcccccc6OC))))C=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C

Functional groups:
C/C=C(/C)C(=O)OC, CN(C)C, CO, C[C@](C)(O)OC, cC(=O)OC, cOC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 1.393

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Chemical structure download