Casimiroin

PubChem CID: 124075

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Compound Synonyms	Casimiroin, 477-89-4, 6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one, UNII-1X2A1U6BH3, CASIMIROINE, CASIMIROIN [MI], 1X2A1U6BH3, CHEBI:3452, 1,3-Dioxolo(4,5-h)quinolin-8(9H)-one, 6-methoxy-9-methyl-, 6-Methoxy-9-methyl-(1,3)dioxolo(4,5-h)quinolin-8(9H)-one, DTXSID90197256, 6-Methoxy-9-methyl-1,3-Dioxolo(4,5-h)quinolin-8(9H)-one, 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, 4-Methoxy-1-methyl-7,8-methylenedioxy-2(1H)-quinolinone, 6-Methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, 6-Methoxy-9-methyl-1,3-dioxolo[4,5-h]quinolin-8(9H)-one, 9CI, 6-METHOXY-9-METHYL-2H,8H,9H-[1,3]DIOXOLO[4,5-H]QUINOLIN-8-ONE, XM5, 6-methoxy-9-methyl-(1,3)dioxolo(4,5-h)quinolin-8-one, 6-Methoxy-9-methyl-1,3-dioxolo[4,5-h]quinolin-8(9H)-one, 6-Methoxy-9-methyl-1,3-dioxolo(4,5-H)quinolin-8(9H)-one, 9ci, 6-methoxy-9-methyl-2H,8H,9H-(1,3)dioxolo(4,5-h)quinolin-8-one, CHEMBL492762, SCHEMBL6244731, BDBM29210, DTXCID00119747, DB08744, NS00068422, Q27097930, 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9 h)-one, 6-Methoxy-9-methyl-9-hydro-2H-1,3-dioxolano[4,5-h]quinolin-8-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	48.0
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC2CCC3CCCC3C2C1
Np Classifier Class	Quinoline alkaloids
Deep Smiles	COccc=O)ncc6cccc6OCO5)))))))))C
Heavy Atom Count	17.0
Classyfire Class	Quinolines and derivatives
Description	Alkaloid from the seed and bark of Casimiroa edulis (Mexican apple). Casimiroin is found in pomes.
Scaffold Graph Node Level	OC1CCC2CCC3OCOC3C2N1
Classyfire Subclass	Quinolones and derivatives
Isotope Atom Count	0.0
Molecular Complexity	368.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P11511, P16083, n.a.
Iupac Name	6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one
Prediction Hob	1.0
Class	Quinolines and derivatives
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Target Id	NPT441, NPT366
Xlogp	1.0
Superclass	Organoheterocyclic compounds
Subclass	Hydroxyquinolines
Gsk 4 400 Rule	True
Molecular Formula	C12H11NO4
Scaffold Graph Node Bond Level	O=c1ccc2ccc3c(c2[nH]1)OCO3
Prediction Swissadme	0.0
Inchi Key	DPXXJCMMMXZVSW-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.25
Logs	-2.565
Rotatable Bond Count	1.0
State	Solid
Logd	1.748
Synonyms	1,3-Dioxolo(4,5-h)quinolin-8(9H)-one, 6-methoxy-9-methyl-, 4-Methoxy-1-methyl-7,8-methylenedioxy-2(1H)-quinolinone, 6-Methoxy-9-methyl-1,3-dioxolo(4,5-H)quinolin-8(9H)-one, 6-Methoxy-9-methyl-1,3-dioxolo[4,5-h]quinolin-8(9H)-one, 9CI, 6-Methoxy-9-methyl-(1,3)dioxolo(4,5-H)quinolin-8(9H)-one, 6-Methoxy-9-methyl-1,3-dioxolo[4,5-H]quinolin-8(9H)-one, 9ci, casimiroin
Substituent Name	Hydroxyquinoline, Dihydroquinolone, Dihydroquinoline, Benzodioxole, Pyridinone, Alkyl aryl ether, Benzenoid, Pyridine, Heteroaromatic compound, Vinylogous ester, Lactam, Oxacycle, Azacycle, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound
Esol Class	Soluble
Functional Groups	c1cOCO1, c=O, cOC, cn(c)C
Compound Name	Casimiroin
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	233.069
Formal Charge	0.0
Monoisotopic Mass	233.069
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	233.22
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aromatic heteropolycyclic compounds
Lipinski Rule Of 5	True
Esol	-3.312176717647059
Inchi	InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
Smiles	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC
Nring	3.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Hydroquinolones
Np Classifier Superclass	Tryptophan alkaloids, Anthranilic acid alkaloids

1. Outgoing r'ship FOUND_IN to/from Acrostichum Aureum (Plant) Rel Props:Reference:
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54. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
56. Outgoing r'ship FOUND_IN to/from Casimiroa Tetrameria (Plant) Rel Props:Reference:
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64. Outgoing r'ship FOUND_IN to/from Dalbergia Cochinchinensis (Plant) Rel Props:Reference:
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75. Outgoing r'ship FOUND_IN to/from Dalbergia Melanoxylon (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Dalbergia Miscolobium (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
78. Outgoing r'ship FOUND_IN to/from Dalbergia Nigra (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Dalbergia Nitidula (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Dalbergia Odorifera (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Dalbergia Oliveri (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Dalbergia Oogeinensis (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Dalbergia Parviflora (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Dalbergia Pervillei (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Dalbergia Riparia (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Dalbergia Rubiginosa (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Dalbergia Sericea (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Dalbergia Sisso (Plant) Rel Props:Reference:
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90. Outgoing r'ship FOUND_IN to/from Dalbergia Sissoo (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Dalbergia Spinosa (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Dalbergia Spruceana (Plant) Rel Props:Reference:
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100. Outgoing r'ship FOUND_IN to/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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108. Outgoing r'ship FOUND_IN to/from Helianthus Maximiliani (Plant) Rel Props:Reference:
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146. Outgoing r'ship FOUND_IN to/from Pogostemon Purpurascens (Plant) Rel Props:Reference:
147. Outgoing r'ship FOUND_IN to/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
148. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
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155. Outgoing r'ship FOUND_IN to/from Spiraea Canescens (Plant) Rel Props:Reference:
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159. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
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161. Outgoing r'ship FOUND_IN to/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
162. Outgoing r'ship FOUND_IN to/from Spiraea Subrotundifolia (Plant) Rel Props:Reference:
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164. Outgoing r'ship FOUND_IN to/from Spiraea Thunbergii (Plant) Rel Props:Reference:
165. Outgoing r'ship FOUND_IN to/from Swertia Purpurascens (Plant) Rel Props:Reference:
166. Outgoing r'ship FOUND_IN to/from Ursinia Abrotanifolia (Plant) Rel Props:Reference:
167. Outgoing r'ship FOUND_IN to/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
168. Outgoing r'ship FOUND_IN to/from Ursinia Speciosa (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 168

Plant Connections 168