Edultin

PubChem CID: 5317013

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Compound Synonyms	Edultin, 15591-75-0, [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate, MLS000574916, CHEMBL1302068, CHEBI:175917, HMS2224K16, (Z)-(8S,9R)-8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate, SMR000156218, [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	88.1
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC2CCC3CCCC3C2C1
Np Classifier Class	Furocoumarins, Simple coumarins
Deep Smiles	C/C=CC=O)O[C@@H]ccO[C@@H]5COC=O)C)))C)C))))cccc6oc=O)cc6)))))))))))))/C
Heavy Atom Count	28.0
Classyfire Class	Coumarins and derivatives
Scaffold Graph Node Level	OC1CCC2CCC3OCCC3C2O1
Classyfire Subclass	Furanocoumarins
Isotope Atom Count	0.0
Molecular Complexity	720.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Uniprot Id	B2RXH2, P00352, P15428, O75496, Q9NUW8, P53350, P27695
Iupac Name	[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Target Id	NPT48, NPT94, NPT151
Xlogp	3.1
Gsk 4 400 Rule	True
Molecular Formula	C21H22O7
Scaffold Graph Node Bond Level	O=c1ccc2ccc3c(c2o1)CCO3
Prediction Swissadme	1.0
Inchi Key	FFCDTHIJWHJUQJ-JZWAJAMXSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.3809523809523809
Logs	-3.747
Rotatable Bond Count	6.0
Logd	2.336
Synonyms	edultin
Esol Class	Moderately soluble
Functional Groups	C/C=C(/C)C(=O)OC, COC(C)=O, c=O, cOC, coc
Compound Name	Edultin
Prediction Hob Swissadme	1.0
Exact Mass	386.137
Formal Charge	0.0
Monoisotopic Mass	386.137
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	386.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-3.0237657142857155
Inchi	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
Smiles	C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Coumarins

1. Outgoing r'ship FOUND_IN to/from Abutilon Graveolens (Plant) Rel Props:Reference:
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80. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Peucedanum Graveolens (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
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90. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ruta Angustifolia (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
94. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Ruta Montana (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Ruta Oreojasme (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Ruta Tuberculata (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
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114. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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116. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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Edultin

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Phytochemical Properties

Associated Connections 117

Plant Connections 117