Bupleurotoxin

PubChem CID: 44613554

Connections displayed (default: 10).

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Compound Synonyms	Bupleurotoxin, 111128-27-9, 14-Hydroxy-bupleurynol, UNII-47M62W36U4, (+)-BUPLEUROTOXIN, 47M62W36U4, (2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol, 2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (Z,E,E)-, 2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (14S,2Z,8E,10E)-, CHEMBL1092811, Q27259060, (S,2Z,8E,10E)-Heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	19.0
Isotope Atom Count	0.0
Molecular Complexity	429.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
Prediction Hob	1.0
Xlogp	3.4
Molecular Formula	C17H22O2
Prediction Swissadme	1.0
Inchi Key	UPXPHJXYZGEBCW-PFTJZPSUSA-N
Fcsp3	0.4117647058823529
Logs	-3.617
Rotatable Bond Count	8.0
Logd	2.724
Compound Name	Bupleurotoxin
Prediction Hob Swissadme	1.0
Exact Mass	258.162
Formal Charge	0.0
Monoisotopic Mass	258.162
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	258.35
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	3.0
Esol	-3.1092381999999996
Inchi	InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1
Smiles	CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O
Nring	0.0
Defined Bond Stereocenter Count	3.0

1. Outgoing r'ship FOUND_IN to/from Alangium Chinense (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Bupleurum Aureum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Bupleurum Chaishoui (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
6. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
7. Outgoing r'ship FOUND_IN to/from Bupleurum Flacatum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Bupleurum Fruticescens (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Bupleurum Fruticosum (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Bupleurum Hamiltonii (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Bupleurum Longicaule (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
13. Outgoing r'ship FOUND_IN to/from Bupleurum Marginatum (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Bupleurum Polyclonum (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Bupleurum Rigidum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Bupleurum Rockii (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Bupleurum Rotundifolium (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
20. Outgoing r'ship FOUND_IN to/from Bupleurum Sibiricum (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Bupleurum Smithii (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cirsium Chinense (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Clinopodium Chinense (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Cyrtomium Falcatum (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Eriosema Chinense (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Ganophyllum Falcatum (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Micromelum Falcatum (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Polygonatum Falcatum (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Reference:

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Bupleurotoxin

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Phytochemical Properties

Associated Connections 41

Plant Connections 41