[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate

PubChem CID: 656506

Connections displayed (default: 10).

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Compound Synonyms	Glucobrassicin, indolylmethyl glucosinolate, 4356-52-9, 3-Indolylmethylglucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate, CHEBI:29028, DTXSID60963046, C05837, Glucobrassicin (3-Indolmethyl-GS), NS00094481, Q906037
Topological Polar Surface Area	216.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	29.0
Isotope Atom Count	0.0
Molecular Complexity	686.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Prediction Hob	0.0
Xlogp	-0.1
Molecular Formula	C16H20N2O9S2
Prediction Swissadme	0.0
Inchi Key	DNDNWOWHUWNBCK-JZYAIQKZSA-N
Fcsp3	0.4375
Logs	-2.759
Rotatable Bond Count	7.0
Logd	3.126
Compound Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Prediction Hob Swissadme	0.0
Exact Mass	448.061
Formal Charge	0.0
Monoisotopic Mass	448.061
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	448.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	1.0
Esol	-2.3315001724137936
Inchi	InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1
Smiles	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring	2.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Alkanna Tinctoria (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Baptisia Tinctoria (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Berberis Tinctoria (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Brasica Napus (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Source_db:npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Caesalpinia Tinctoria (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Chrozophora Tinctoria (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Coreopsis Tinctoria (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cota Tinctoria (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Fibraurea Tinctoria (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Ficus Tinctoria (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Garcinia Tinctoria (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Genista Tinctoria (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Indigofera Tinctoria (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Isatis Costata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
27. Outgoing r'ship FOUND_IN to/from Maclura Tinctoria (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Marsdenia Tinctoria (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Morinda Tinctoria (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Persicaria Alpina (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Persicaria Amplexicaulis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Persicaria Bistorta (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Persicaria Capitata (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Persicaria Filiformis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Persicaria Hydropiper (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Persicaria Lapathifolia (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Persicaria Maculosa (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Persicaria Minor (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Persicaria Nepalensis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Persicaria Odorata (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Persicaria Orientalis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Persicaria Perfoliata (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Persicaria Polystachya (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Persicaria Pulchra (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Persicaria Sibirica (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Persicaria Stagnina (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Persicaria Thunbergii (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
51. Outgoing r'ship FOUND_IN to/from Persicaria Vivipara (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Persicaria Wallichii (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Wendlandia Tinctoria (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Wrightia Tinctoria (Plant) Rel Props:Reference:

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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate

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Phytochemical Properties

Associated Connections 54

Plant Connections 54