Butylphthalide

PubChem CID: 61361

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Compound Synonyms	Butylphthalide, 6066-49-5, 3-n-Butylphthalide, 3-BUTYLPHTHALIDE, 3-butylisobenzofuran-1(3H)-one, Phthalide, 3-butyl-, 1(3H)-Isobenzofuranone, 3-butyl-, 3-N-BUTYLPHATHLIDE, 3-Butyl-1(3H)-isobenzofuranone, FEMA No. 3334, Butylphthalide [INN], dl-3-n-butylphthalide, CCRIS 7107, 3-butyl-3H-2-benzofuran-1-one, EINECS 228-000-8, UNII-822Q956KGM, 822Q956KGM, DL-NBP, (+/-)-3-BUTYLPHTHALIDE, MFCD01704513, N-butylphthalide, 3-Butyl-2-benzofuran-1(3H)-one, 3-n-Butylphthalide, 3-Butylphthalide, (S)-3-Butyl-1(3H)-isobenzofuranone, 3-butyl-1,3-dihydro-2-benzofuran-1-one, 3-butyl phthalide, NBP, butilftalida, butylphthalidum, 3-butyl-3H-isobenzofuran-1-one, (+/-)-butylphthalide, Rac-3-n-butylphthalide, SCHEMBL716879, CHEMBL248594, BUTYLPHTHALIDE [WHO-DD], 3-butyl-3H-2-benzouran-1-one, DTXSID50863687, CHEBI:177504, GLXC-02779, HMS3886B22, 3-N-BUTYLPHTHALIDE [FHFI], BCP30933, HY-B0647, s9263, AKOS005362658, CCG-266504, CS-3609, DB12749, FB73833, 3-N-Butylphthalide, >=98% (HPLC), AC-35096, AS-56990, DA-69983, SY231947, 3-Butylphthalide pound>>3-n-Butylphthalide, NS00012065, C17854, Q5003180, BRD-A59378440-001-01-3, 228-000-8
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC2CCCCC12
Np Classifier Class	Phthalide derivatives
Deep Smiles	CCCCCOC=O)cc5cccc6
Heavy Atom Count	14.0
Classyfire Class	Benzofurans
Description	Potential nutriceutical. 3-Butyl-1(3H)-isobenzofuranone is found in many foods, some of which are dill, parsley, lovage, and wild celery.
Scaffold Graph Node Level	OC1OCC2CCCCC21
Classyfire Subclass	Benzofuranones
Isotope Atom Count	0.0
Molecular Complexity	212.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	n.a., P05067, P21397, P27338, Q9JKC1, O42275, P22303
Iupac Name	3-butyl-3H-2-benzofuran-1-one
Prediction Hob	1.0
Class	Benzofurans
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	2.8
Superclass	Organoheterocyclic compounds
Subclass	Benzofuranones
Gsk 4 400 Rule	True
Molecular Formula	C12H14O2
Scaffold Graph Node Bond Level	O=C1OCc2ccccc21
Prediction Swissadme	1.0
Inchi Key	HJXMNVQARNZTEE-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.4166666666666667
Logs	-2.696
Rotatable Bond Count	3.0
Logd	2.716
Synonyms	1(3H)-Isobenzofuranone, 3-butyl-, 3-Butyl-phthalide, 3-Butylphthalide, 3-Butylphthalide, 8CI, 3-n-Butylphthalide, Butylphthalide, FEMA 3334, N-butylphthalide, NBP, Phthalide, 3-butyl-, (S)-(-)-3-Butylphthalide, 3-N-Butylphthalide, N-Butylphthalide, L-NBP CPD, Colforsin, Forskolin, 3-butylphthalide, 3-n-butylphthalide, butyl phthalide, butylphthalide
Esol Class	Soluble
Functional Groups	cC(=O)OC
Compound Name	Butylphthalide
Kingdom	Organic compounds
Prediction Hob Swissadme	1.0
Exact Mass	190.099
Formal Charge	0.0
Monoisotopic Mass	190.099
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	190.24
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aromatic heteropolycyclic compounds
Lipinski Rule Of 5	True
Esol	-2.902643257142857
Inchi	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
Smiles	CCCCC1C2=CC=CC=C2C(=O)O1
Nring	2.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Benzofuranones
Np Classifier Superclass	Cyclic polyketides

1. Outgoing r'ship FOUND_IN to/from Abutilon Graveolens (Plant) Rel Props:Reference:
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8. Outgoing r'ship FOUND_IN to/from Ampelopsis Japonica (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
10. Outgoing r'ship FOUND_IN to/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536
11. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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18. Outgoing r'ship FOUND_IN to/from Angelica Genuflexa (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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22. Outgoing r'ship FOUND_IN to/from Angelica Hirsutiflora (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
24. Outgoing r'ship FOUND_IN to/from Angelica Keiskei (Plant) Rel Props:Reference:
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37. Outgoing r'ship FOUND_IN to/from Angelica Ursina (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
39. Outgoing r'ship FOUND_IN to/from Apium Leptophyllum (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Artemisia Japonica (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Artemisia Juncea (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Asteriscus Graveolens (Plant) Rel Props:Reference:
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46. Outgoing r'ship FOUND_IN to/from Atractylodes Japonica (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Aucuba Japonica (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Bazzania Japonica (Plant) Rel Props:Reference:
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52. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
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55. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
58. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Bretschneidera Sinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Bursera Graveolens (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Caesalpinia Japonica (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Carpesium Abrotanoides (Plant) Rel Props:Reference:ISBN:9788172362089
71. Outgoing r'ship FOUND_IN to/from Casearia Graveolens (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Cayratia Japonica (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Cephalotaxus Sinensis (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Ceropegia Juncea (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Chionographis Japonica (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Chrysanthemum Sinense (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Cimicifuga Japonica (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Cleyera Japonica (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Clinopodium Graveolens (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Cnidium Monieri (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Cnidium Monnieri (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
86. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Conioselinum Vaginatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
88. Outgoing r'ship FOUND_IN to/from Conyza Japonica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Coriaria Japonica (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Croomia Japonica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Crotalaria Juncea (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Crotolaria Juncea (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Cryptolepis Sinensis (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
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100. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040414
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105. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
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144. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
145. Outgoing r'ship FOUND_IN to/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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166. Outgoing r'ship FOUND_IN to/from Opopanax Chironium (Plant) Rel Props:Reference:ISBN:9788185042114
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170. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all
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172. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:
173. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
174. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
175. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
176. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
177. Outgoing r'ship FOUND_IN to/from Pseudotsuga Sinensis (Plant) Rel Props:Reference:
178. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
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185. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
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190. Outgoing r'ship FOUND_IN to/from Schoenocaulon Officinale (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Scopolia Sinensis (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Selaginella Sinensis (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Selinum Vaginatum (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Sinapis Juncea (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Sisymbrium Officinale (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Spiranthes Sinensis (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Symphytum Officinale (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Tetracentron Sinense (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
215. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:

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Grayu

Butylphthalide

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Phytochemical Properties

Associated Connections 218

Plant Connections 218