Aplysiatoxin

PubChem CID: 21672114

Connections displayed (default: 10).

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Compound Synonyms	APLYSIATOXIN, CHEMBL1256416, SCHEMBL2020276, DTXSID60880082, BDBM50327943, (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Topological Polar Surface Area	141.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	43.0
Isotope Atom Count	0.0
Molecular Complexity	993.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Uniprot Id	Q04759, P24723, Q02156, Q05655, P05129, P05771, P17252
Iupac Name	(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Prediction Hob	0.0
Target Id	NPT887, NPT3124, NPT761, NPT881, NPT880, NPT760, NPT182
Xlogp	4.8
Molecular Formula	C32H47BrO10
Prediction Swissadme	0.0
Inchi Key	RHJPBGWFGOAEID-BEDNPZBZSA-N
Fcsp3	0.75
Logs	-4.913
Rotatable Bond Count	7.0
Logd	3.783
Compound Name	Aplysiatoxin
Prediction Hob Swissadme	0.0
Exact Mass	670.235
Formal Charge	0.0
Monoisotopic Mass	670.235
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	671.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-6.694512213953492
Inchi	InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1
Smiles	C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C
Nring	6.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Camphora Officinarum (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Cinnamomum Bejolghota (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
5. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Cinnamomum Cecidodaphne (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cinnamomum Glaucescens (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Cinnamomum Impressinervium (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Cinnamomum Kotoense (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Cinnamomum Macrocarpum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Cinnamomum Malabathrum (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Cinnamomum Obtusifolium (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Cinnamomum Parthenoxylum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Cinnamomum Pauciflorum (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cinnamomum Philippinense (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cinnamomum Porrectum (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cinnamomum Subavenium (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Cinnamomum Tenuifolium (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Cinnamomum Travancoricum (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Cinnamomum Wightii (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Cinnamomum Zeylanicum (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Dryobalanops Camphora (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Iris Bungei (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Iris Cristata (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Iris Decora (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Iris Dichotoma (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Iris Florentina (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Iris Germanica (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Iris Halophila (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Iris Hoogiana (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Iris Hookeriana (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Iris Japonica (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Iris Kashmiriana (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Iris Kemaonensis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Iris Kemaonesis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Iris Milesii (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Iris Nepalensis (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Iris Pallasii (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Iris Potaninii (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Iris Pseudacorus (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Iris Sanguinea (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Iris Sibirica (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Iris Spuria (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Iris Tectorum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Iris Tingitana (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Iris Unguicularis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Iris Versicolor (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Luvunga Eleutherandra (Plant) Rel Props:Source_db:npass_chem_all
59. Outgoing r'ship FOUND_IN to/from Luvunga Scandens (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Nepeta Clarkei (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Ophryosporus Charua (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Ophryosporus Floribundus (Plant) Rel Props:Reference:

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Aplysiatoxin

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Phytochemical Properties

Associated Connections 62

Plant Connections 62