(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 70683854

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL2036083
Topological Polar Surface Area	120.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	42.0
Isotope Atom Count	0.0
Molecular Complexity	954.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	14.0
Uniprot Id	n.a.
Iupac Name	(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	6.6
Molecular Formula	C35H60O7
Prediction Swissadme	0.0
Inchi Key	CPVAKQVYNLPUBL-GKOHCLSJSA-N
Fcsp3	0.9428571428571428
Logs	-4.151
Rotatable Bond Count	9.0
Logd	5.018
Compound Name	(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	592.434
Formal Charge	0.0
Monoisotopic Mass	592.434
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	592.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	15.0
Total Bond Stereocenter Count	0.0
Esol	-7.098619600000002
Inchi	InChI=1S/C35H60O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h17,19-21,23-33,36-40H,7-16,18H2,1-6H3/t20-,21-,23+,24-,25+,26+,27?,28-,29+,30-,31+,32-,33-,34+,35-/m1/s1
Smiles	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C(C)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Solanum Acaule (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Solanum Aculeatissimum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Solanum Aethiopicum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Solanum Americanum (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Solanum Andigena (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Solanum Anguivi (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Solanum Arundo (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Solanum Asperolanatum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Solanum Aviculare (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Solanum Bahamense (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Solanum Berthaultii (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Solanum Boerhaavii (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Solanum Capsicastrum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Solanum Capsicoides (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Solanum Chacoense (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Solanum Chilense (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Solanum Ciliatum (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Solanum Coccineum (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Solanum Crinitum (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Solanum Demissum (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Solanum Diflorum (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Solanum Dubium (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Solanum Elaeagnifolium (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Solanum Erianthum (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Solanum Euacanthum (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Solanum Ferox (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Solanum Forskalii (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Solanum Giganteum (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Solanum Incanum (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Solanum Indicum (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Solanum Jacquini (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Solanum Jasminoides (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Solanum Khasianum (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Solanum Kurzii (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Solanum Laciniatum (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Solanum Lanceolatum (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Solanum Lasiocarpum (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Solanum Laxum (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Solanum Lycoicum (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Solanum Lycopersicum (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Solanum Mauritianum (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Solanum Myriacanthum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Solanum Nigrum (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Solanum Olgae (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Solanum Platanifolium (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Solanum Pseudocapsicum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Solanum Pseudopersicum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Solanum Pubescens (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Solanum Racemigerum (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Solanum Sarmentosum (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Solanum Sarrachoides (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Solanum Seaforthianum (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Solanum Sisymbrifolium (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Solanum Sisymbriifolium (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Solanum Sodomaeum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Solanum Sodomeum (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Solanum Spirale (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Solanum Stramoniifolium (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Solanum Surattense (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Solanum Toxicarum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Solanum Transcaucasicum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Solanum Trilobatum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Solanum Tripartitum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Solanum Verbascifolium (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Solanum Viarum (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Solanum Villosum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients
78. Outgoing r'ship FOUND_IN to/from Solanum Virginianum (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Solanum Virginiatum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Solanum Wrightii (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Solanum Xanthocarpum (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Xanthosoma Violaceum (Plant) Rel Props:Reference:

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(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Graph

Phytochemical Properties

Associated Connections 82

Plant Connections 82