Flindersiamine

PubChem CID: 68221

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Compound Synonyms	Flindersiamine, Flindersiamin, 522-06-5, CCRIS 3581, NSC 284684, BRN 0289158, 6Q8RKP2039, 4,9-Dimethoxy-1,3-dioxolo(4,5-g)furo(2,3-b)quinoline, NSC-284684, UNII-6Q8RKP2039, CHEBI:5093, 1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 4,9-dimethoxy-, DTXSID40200229, 4-27-00-06802 (Beilstein Handbook Reference), 1,3-Dioxolo[4,5-g]furo[2,3-b]quinoline, 4,9-dimethoxy-, (2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]sulfanylmethylsulfanyl]propanoic acid, 8,16-dimethoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene, (2R)-2-amino-3-(((2R)-2-amino-2-carboxy-ethyl)sulfanylmethylsulfanyl)propanoic acid, 8,16-dimethoxy-4,12,14-trioxa-2-azatetracyclo(7.7.0.03,7.011,15)hexadeca-1(16),2,5,7,9,11(15)-hexaene, CHEMBL503519, SCHEMBL7913645, DTXCID90122720, NSC284684, 1,5-g]furo[2,3-b]quinoline, 4,9-dimethoxy-, AI-899/21033018, AK-693/21164007, Q27106652, 4,9-Dimethoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline #
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	63.0
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CC2CC3CC4CCCC4CC3CC2C1
Np Classifier Class	Quinoline alkaloids
Deep Smiles	COccOCOc5ccc9ncoccc5c9OC
Heavy Atom Count	20.0
Classyfire Class	Quinolines and derivatives
Scaffold Graph Node Level	C1OC2CC3CC4CCOC4NC3CC2O1
Classyfire Subclass	Furanoquinolines
Isotope Atom Count	0.0
Molecular Complexity	367.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	8,16-dimethoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	2.7
Gsk 4 400 Rule	True
Molecular Formula	C14H11NO5
Scaffold Graph Node Bond Level	c1cc2cc3cc4c(cc3nc2o1)OCO4
Prediction Swissadme	0.0
Inchi Key	IMJCEVWDXKCHOI-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.2142857142857142
Logs	-3.771
Rotatable Bond Count	2.0
Logd	3.062
Synonyms	flindersiamine
Esol Class	Soluble
Functional Groups	c1cOCO1, cOC, cnc, coc
Compound Name	Flindersiamine
Prediction Hob Swissadme	0.0
Exact Mass	273.064
Formal Charge	0.0
Monoisotopic Mass	273.064
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	273.24
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	-3.5715128000000003
Inchi	InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3
Smiles	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC
Nring	4.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tryptophan alkaloids, Anthranilic acid alkaloids

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Flindersiamine

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Phytochemical Properties

Associated Connections 125

Plant Connections 125