Rugosinone

PubChem CID: 442350

Connections displayed (default: 10).

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Compound Synonyms	Rugosinone, 73609-04-8, C09634, [1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone, 1,3-Dioxolo[4,5-g]isoquinolin-5-yl(2-hydroxy-3,4-dimethoxyphenyl)methanone, [1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone, AC1L9CNH, CTK9A3053, (1,3)dioxolo(4,5-g)isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone, (1,3)dioxolo(4,5-g)isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone, 1,3-Dioxolo(4,5-g)isoquinolin-5-yl(2-hydroxy-3,4-dimethoxyphenyl)methanone, CHEBI:8912, DTXSID20994396, Q27108183, (2H-[1,3]Dioxolo[4,5-g]isoquinolin-5-yl)(2-hydroxy-3,4-dimethoxyphenyl)methanone
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	87.1
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC(C1CCCCC1)C1CCCC2CC3CCCC3CC21
Np Classifier Class	Isoquinoline alkaloids
Deep Smiles	COccOC))cccc6O))C=O)cncccc6ccOCOc5c9
Heavy Atom Count	26.0
Classyfire Class	Isoquinolines and derivatives
Scaffold Graph Node Level	OC(C1CCCCC1)C1NCCC2CC3OCOC3CC21
Classyfire Subclass	Benzylisoquinolines
Isotope Atom Count	0.0
Molecular Complexity	516.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone
Nih Violation	True
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	3.7
Is Pains	False
Gsk 4 400 Rule	True
Molecular Formula	C19H15NO6
Scaffold Graph Node Bond Level	O=C(c1ccccc1)c1nccc2cc3c(cc12)OCO3
Prediction Swissadme	0.0
Inchi Key	MMPVUYPJIFYAEK-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.1578947368421052
Logs	-4.456
Rotatable Bond Count	4.0
Logd	2.838
Synonyms	rugosinone
Esol Class	Moderately soluble
Functional Groups	c1cOCO1, cC(c)=O, cO, cOC, cnc
Compound Name	Rugosinone
Prediction Hob Swissadme	0.0
Exact Mass	353.09
Formal Charge	0.0
Brenk Violation	False
Monoisotopic Mass	353.09
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	353.3
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.571930615384616
Inchi	InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3
Smiles	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC
Nring	4.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tyrosine alkaloids

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3. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Reference:
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10. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
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81. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Senecio Madagascariensis (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Swartzia Madagascariensis (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Tamarix Aphylla (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
94. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Tamarix Ericoides (Plant) Rel Props:Reference:
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98. Outgoing r'ship FOUND_IN to/from Tamarix Indica (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Tamarix Nilotica (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Tamarix Ramosissima (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Tamarix Troupii (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114
105. Outgoing r'ship FOUND_IN to/from Thalictrum Javanicum (Plant) Rel Props:Reference:ISBN:9788185042138
106. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Trinia Scabra (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
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110. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
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113. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
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125. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Zehneria Scabra (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 126

Plant Connections 126