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Also known as: Alpha-solanine, 20562-02-1, Alpha-solanin, Mls000517299, Mls001074921, Chebi:9188

Molecular Formula

C₄₅H₇₃NO₁₅

Molecular Weight

868.1 g/mol

InChI Key

ZGVSETXHNHBTRK-UDJLNJFBSA-N

(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0,.0,.0,.0,]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is a natural product found in Solanum acaule, Solanum sucrense, and other organisms with data available.

1 2D Structure

Alpha-Solanine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1

2.1.3 InChI Key

ZGVSETXHNHBTRK-UDJLNJFBSA-N

2.1.4 Canonical SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C

2.1.5 Isomeric SMILES

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alpha-solanine

2.2.2 Depositor-Supplied Synonyms

1. Alpha-solanine

2. 20562-02-1

3. Alpha-solanin

4. Mls000517299

5. Mls001074921

6. Chebi:9188

7. 51938-42-2

8. Smr000127418

9. (2s,3r,4r,5r,6s)-2-[(2r,3r,4s,5s,6r)-5-hydroxy-6-(hydroxymethyl)-2-[[(1s,2s,7s,10r,11s,14s,15r,16s,17r,20s,23s)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

10. Beta-d-galactopyranoside, (3beta)-solanid-5-en-3-yl O-6-deoxy-alpha-l-mannopyranosyl-(1-->2)-o-[beta-d-glucopyranosyl-(1-->3)]-

11. Solanin

12. Alpha -solanine

13. Mfcd00077873

14. Prestwick3_000640

15. Alpha-solanine With Hplc

16. Unii-3fyv8328ok

17. Bspbio_000640

18. 3fyv8328ok

19. Bpbio1_000704

20. Chembl1392894

21. Dtxsid9030707

22. Bdbm89803

23. Cid_9549171

24. Hms2096p22

25. Hms2268g17

26. Hy-n6602

27. Akos037647832

28. Zinc254003405

29. Ncgc00179493-01

30. Ncgc00179493-03

31. As-74952

32. Ab00513871

33. Alpha-solanine, From Potato Sprouts, >=95%

34. Cs-0034333

35. Sr-01000721955

36. J-013423

37. Sr-01000721955-4

38. Brd-k70881766-001-02-3

39. Solanid-5-en-3beta-yl 6-deoxy-alpha-l-mannopyranosyl-(1->2)-[beta-d-glucopyranosyl-(1->3)]-beta-d-galactopyranoside

2.3 Create Date

2006-10-11

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₇₃NO₁₅
Molecular Weight	868.1 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	867.49802062 g/mol
Monoisotopic Mass	867.49802062 g/mol
Topological Polar Surface Area	241 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1590
Isotope Atom Count	0
Defined Atom Stereocenter Count	26
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

5(?). 5= EXTREMELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 5-50 MG/KG, BETWEEN 7 DROPS AND 1 TEASPOON FOR 70 KG PERSON (150 LB).

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-163

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Alpha-Solanine

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