CID 5481

PubChem CID: 5481

Connections displayed (default: 10).

Loading graph...

ℹ️ Click here to know more about the properties

Compound Synonyms	tinyatoxin, 58821-95-7, (13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate, (2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetate, SCHEMBL9941913, AKOS040754216
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	112.0
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC(CCC1CC2C(C)CCC2C23CCC4CC(CC5CCCCC5)(CC4C2C1)C3)CC1CCCCC1
Np Classifier Class	Daphnane diterpenoids
Deep Smiles	O=CCcccccc6))O))))))OCC=CCCOCOC6CCC%11)O)C=O)C=C5)C)))))CCC8O7)C=C)C))))C))))Ccccccc6
Heavy Atom Count	44.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC(CC1CCCCC1)OCC1CC2C(O)CCC2C23CCC4OC(CC5CCCCC5)(OC4C2C1)O3
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1270.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	4.5
Gsk 4 400 Rule	False
Molecular Formula	C36H38O8
Scaffold Graph Node Bond Level	O=C(Cc1ccccc1)OCC1=CC2C3OC4(Cc5ccccc5)OC3CCC2(O4)C2C=CC(=O)C2C1
Prediction Swissadme	0.0
Inchi Key	WWZMXEIBZCEIFB-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.4444444444444444
Logs	-4.951
Rotatable Bond Count	8.0
Logd	4.347
Synonyms	tinyatoxin
Esol Class	Poorly soluble
Functional Groups	C=C(C)C, CC1=CCCC1=O, CC=C(C)C, CO, COC(C)=O, COC1(C)OCCO1, cO
Compound Name	CID 5481
Prediction Hob Swissadme	0.0
Exact Mass	598.257
Formal Charge	0.0
Monoisotopic Mass	598.257
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	598.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-6.085908581818184
Inchi	InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3
Smiles	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Nring	7.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Diterpenoids

1. Outgoing r'ship FOUND_IN to/from Chamaesyce Hirta (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Dugdhik Euphorbia (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Euphorbia Acaulis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Euphorbia Aellenii (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Euphorbia Amygdaloides (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Euphorbia Antiquorum (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Euphorbia Armena (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Euphorbia Atoto (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Euphorbia Balsamifera (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Euphorbia Barnhartii (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Euphorbia Biglandulosa (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Euphorbia Bombaiensis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Euphorbia Broteri (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Euphorbia Caducifolia (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Euphorbia Cattimandoo (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Euphorbia Chamaesyce (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Euphorbia Cheiradenia (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Euphorbia Clarkeana (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Euphorbia Cornigera (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Euphorbia Cuneata (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Euphorbia Cyathophora (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Euphorbia Decipiens (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Euphorbia Dracunculoides (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Euphorbia Ebracteolata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Euphorbia Esula (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Euphorbia Ferganensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Euphorbia Fischeriana (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Euphorbia Formosana (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Euphorbia Fortissima (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Euphorbia Franckiana (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Euphorbia Fusiformis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Euphorbia Granulata (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Euphorbia Helioscopia (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Euphorbia Heterophylla (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Euphorbia Heyneana (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
38. Outgoing r'ship FOUND_IN to/from Euphorbia Hispida (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Euphorbia Humifusa (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Euphorbia Hylonoma (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Euphorbia Hypericifolia (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Euphorbia Hyssopifolia (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Euphorbia Indica (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Euphorbia Ingens (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Euphorbia Jaxartica (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Euphorbia Jolkinii (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Euphorbia Kamerunica (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Euphorbia Kansui (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Euphorbia Lacei (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Euphorbia Lactea (Plant) Rel Props:Reference:ISBN:9788185042138
52. Outgoing r'ship FOUND_IN to/from Euphorbia Laeta (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Euphorbia Lagascae (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Euphorbia Lamprocarpa (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Euphorbia Latazi (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Euphorbia Lathyris (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Euphorbia Leuconeura (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Euphorbia Longan (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Euphorbia Lunulata (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Euphorbia Maculata (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Euphorbia Maddenii (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Euphorbia Makinoi (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Euphorbia Marginata (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Euphorbia Micractina (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Euphorbia Microphylla (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Euphorbia Milii (Plant) Rel Props:Reference:ISBN:9788185042114
67. Outgoing r'ship FOUND_IN to/from Euphorbia Myrsinites (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Euphorbia Nematocypha (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Euphorbia Neriifolia (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Euphorbia Nerrifolia (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Euphorbia Nivulia (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Euphorbia Officinarum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Euphorbia Onicrophylla (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Euphorbia Orbiculata (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Euphorbia Pallens (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Euphorbia Palustris (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Euphorbia Pannonica (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Euphorbia Paralias (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Euphorbia Pekinensis (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Euphorbia Peplus (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Euphorbia Pilosa (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Euphorbia Pilulifera (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Euphorbia Pithyusa (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Euphorbia Poisonii (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Euphorbia Polygonifolia (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Euphorbia Portlandica (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Euphorbia Prolifera (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Euphorbia Prostrata (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Euphorbia Pubescens (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Euphorbia Pulcherrima (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Euphorbia Quinquecostata (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Euphorbia Resinifera (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Euphorbia Retusa (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Euphorbia Rosea (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Euphorbia Rothiana (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Euphorbia Royleana (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Euphorbia Sancta (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Euphorbia Sapinii (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Euphorbia Segetalis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Euphorbia Serpens (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Euphorbia Sieboldiana (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Euphorbia Sikkimensis (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Euphorbia Splendens (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Euphorbia Stepposa (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Euphorbia Stracheyi (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Euphorbia Supina (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Euphorbia Thomsoniana (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Euphorbia Thymifolia (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Euphorbia Tibetica (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042114
111. Outgoing r'ship FOUND_IN to/from Euphorbia Tithymaloides (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Euphorbia Tortilis (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Euphorbia Trigona (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Euphorbia Turczaninowii (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Euphorbia Umbellata (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Euphorbia Wallichii (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Euphorbia Wangii (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Euphordia Hirta (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Ficus Hirta (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Gonostegia Hirta (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Hemigraphis Hirta (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Pouzolzia Hirta (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Rhynchosia Hirta (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Rudbeckia Hirta (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Reference:

Back to Browse Back to Home

GRAYU Website

Grayu

CID 5481

Graph

Phytochemical Properties

Associated Connections 125

Plant Connections 125