Ingenol 3-hexadecanoate

PubChem CID: 56841025

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Compound Synonyms	Ingenol 3-palmitate, 52557-26-3, Ingenol 3-hexadecanoate, CHEMBL2430127, [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate, Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, Ingenol 3-palmitic acid, Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-(1a.alpha.,2.alpha.,5.beta.,5a.beta.,6.beta.,8a.alpha.,9.alpha.,10a.alpha.)]-, Palmitic acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-octahydro-5beta,5abeta-dihydroxy-4-hydroxymethyl-1,1,7,9alpha-tetramethyl-11-oxo-1H-2alpha,8aalpha-methanocyclopenta[a]cyclopropa[e]cyclodecen-6beta-yl ester, BDBM50493440, DA-64451
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	104.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CCCC3CCCC31CCC1CC12
Np Classifier Class	Ingenane diterpenoids, Tetracyclic diterpenoids
Deep Smiles	CCCCCCCCCCCCCCCC=O)O[C@H]C=C[C@@][C@]5O)[C@H]O)C=C[C@H]C7=O))[C@H][C@@H]C[C@H]%10C)))C3C)C))))))CO)))))))C
Heavy Atom Count	42.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1C2CCCC3CCCC31CCC1CC12
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1030.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Uniprot Id	Q05655
Iupac Name	[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Target Id	NPT881
Xlogp	8.1
Gsk 4 400 Rule	False
Molecular Formula	C36H58O6
Scaffold Graph Node Bond Level	O=C1C2C=CCC3CC=CC13CCC1CC12
Prediction Swissadme	0.0
Inchi Key	DOSPRDHNGNPKKJ-BYPUAWAASA-N
Silicos It Class	Poorly soluble
Fcsp3	0.8333333333333334
Logs	-5.022
Rotatable Bond Count	17.0
Logd	4.968
Synonyms	ingenol-3-hexadecanic-acid-ester, ingenol-3-hexadecanoate
Esol Class	Poorly soluble
Functional Groups	CC(=O)OC, CC(C)=CC, CC(C)=O, CO
Compound Name	Ingenol 3-hexadecanoate
Prediction Hob Swissadme	0.0
Exact Mass	586.423
Formal Charge	0.0
Monoisotopic Mass	586.423
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	586.8
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-7.465794799999999
Inchi	InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1
Smiles	CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
Nring	4.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Diterpenoids

1. Outgoing r'ship FOUND_IN to/from Adiantum Chilense (Plant) Rel Props:Reference:
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47. Outgoing r'ship FOUND_IN to/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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58. Outgoing r'ship FOUND_IN to/from Euphorbia Heyneana (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Euphorbia Hirta (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Euphorbia Hispida (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Euphorbia Humifusa (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Euphorbia Hylonoma (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Euphorbia Hypericifolia (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Euphorbia Hyssopifolia (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Euphorbia Indica (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Euphorbia Ingens (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Euphorbia Jaxartica (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Euphorbia Jolkinii (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Euphorbia Kamerunica (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Euphorbia Kansui (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Euphorbia Lacei (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Euphorbia Lactea (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Euphorbia Laeta (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Euphorbia Lagascae (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Euphorbia Lamprocarpa (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Euphorbia Latazi (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
79. Outgoing r'ship FOUND_IN to/from Euphorbia Leuconeura (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Euphorbia Longan (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Euphorbia Lunulata (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Euphorbia Maculata (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Euphorbia Maddenii (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Euphorbia Makinoi (Plant) Rel Props:Reference:
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86. Outgoing r'ship FOUND_IN to/from Euphorbia Micractina (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Euphorbia Microphylla (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Euphorbia Milii (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Euphorbia Myrsinites (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Euphorbia Nematocypha (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Euphorbia Neriifolia (Plant) Rel Props:Reference:
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93. Outgoing r'ship FOUND_IN to/from Euphorbia Nivulia (Plant) Rel Props:Reference:
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172. Outgoing r'ship FOUND_IN to/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
173. Outgoing r'ship FOUND_IN to/from Machilus Thunbergii (Plant) Rel Props:Reference:
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191. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Plantago Media (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Plantago Pua (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Plantago Uniflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
197. Outgoing r'ship FOUND_IN to/from Pseudophegopteris Subaurita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
198. Outgoing r'ship FOUND_IN to/from Sansevieria Cylindrica (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Senecio Jacobaea (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Senna Uniflora (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Shorea Robusta (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Solanum Chilense (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Symphytum Asperum (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Symphytum Caucasicum (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Symphytum Officinale (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Symphytum Orientale (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Symphytum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
209. Outgoing r'ship FOUND_IN to/from Symphytum X (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Tephrosia Uniflora (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Thymus Kotschyanus (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Thymus Linearis (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Thymus Magnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
215. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Thymus Praecox (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:
221. Outgoing r'ship FOUND_IN to/from Thymus Transcaucasicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
222. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:

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Grayu

Ingenol 3-hexadecanoate

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Phytochemical Properties

Associated Connections 222

Plant Connections 222