Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04131"

Predicate	Value (sorted: default)
rdfs:label	"10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the anthracyclines. These are polyketides containing a tetracenequinoneÂ ring structure with a sugar attached by glycosidic linkage. Anthracyclines Organic Compounds Phenylpropanoids and Polyketides Anthracyclines Tetracenequinones Anthraquinones Amino Sugars Tetralins Phenols and Derivatives Oxanes Tertiary Alcohols Secondary Alcohols Tertiary Amines Polyols Ketones Dialkyl Ethers Enols Polyamines Acetals tetracenequinone 9,10-anthraquinone 1,4-anthraquinone anthracene acene amino sugar tetralin phenol derivative benzene oxane tertiary alcohol tertiary amine secondary alcohol ketone polyol enol dialkyl ether acetal ether polyamine amine alcohol carbonyl group organonitrogen compound logP 2.7 ALOGPS logS -3.3 ALOGPS Water Solubility 2.44e-01 g/l ALOGPS logP 3.54 ChemAxon IUPAC Name (8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione ChemAxon Traditional IUPAC Name (8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-9,10-dihydro-7H-tetracene-5,12-dione ChemAxon Molecular Weight 511.5635 ChemAxon Monoisotopic Weight 511.220617037 ChemAxon SMILES CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2C1)C(=O)C1=CC=CC(O)=C1C3=O ChemAxon Molecular Formula C28H33NO8 ChemAxon InChI InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20+,24-,28-/m0/s1 ChemAxon InChIKey InChIKey=BLGDWFJQIHBUJY-KZCXHDHUSA-N ChemAxon Polar Surface Area (PSA) 136.76 ChemAxon Refractivity 135.98 ChemAxon Polarizability 54.09 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 8.95 ChemAxon pKa (strongest basic) 8.26 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936898 PubChem Substance 46506009 PDB AKT BE0002558 RdmC Streptomyces purpurascens unknown RdmC rdmC None 4.92 31792.0 Streptomyces purpurascens GenBank Gene Database U10405 UniProtKB Q54528 UniProt Accession Q54528_9ACTO >RdmC MSERIVPSGDVELWSDDFGDPADPALLLVMGGNLSALGWPDEFARRLADGGLHVIRYDHR DTGRSTTRDFAAHPYGFGELAADAVAVLDGWGVDRAHVVGLSMGATITQVIALDHHDRLS SLTMLLGGGLDIDFDANIERVMRGEPTLDGLPGPQQPFLDALALMNQPAEGRAAEVAKRV SKWRILSGTGVPFDDAEYARWEERAIDHAGGVLAEPYAHYSLTLPPPSRAAELREVTVPT LVIQAEHDPIAPAPHGKHLAGLIPTARLAEIPGMGHALPSSVHGPLAEVILAHTRSAA >897 bp ATGTCCGAACGCATCGTGCCGAGCGGGGACGTCGAGCTGTGGAGCGACGACTTCGGTGAC CCGGCGGACCCGGCGCTGCTGCTCGTCATGGGCGGCAACCTCTCCGCCCTCGGCTGGCCC GACGAGTTCGCCCGGCGGCTCGCCGACGGCGGCCTCCACGTCATCCGCTACGACCACCGC GACACCGGCCGCTCCACCACCCGCGACTTCGCCGCGCACCCCTACGGCTTCGGCGAGCTG GCCGCCGACGCGGTCGCCGTCCTCGACGGCTGGGGCGTCGACCGGGCCCATGTCGTCGGC CTCTCGATGGGGGCGACCATCACCCAGGTCATCGCCCTCGACCACCACGACCGGCTGAGC AGCCTGACCATGCTGCTCGGCGGCGGGCTCGACATCGACTTCGACGCCAACATCGAGCGC GTGATGCGCGGCGAACCCACGCTGGACGGCCTGCCCGGGCCCCAGCAGCCGTTCCTGGAC GCGCTCGCCCTGATGAACCAGCCGGCCGAGGGACGCGCCGCCGAGGTGGCCAAGCGCGTG AGCAAGTGGCGCATCCTCTCCGGCACGGGTGTGCCGTTCGACGACGCCGAGTACGCGCGG TGGGAGGAACGGGCGATCGACCACGCGGGGGGCGTCCTCGCCGAGCCGTACGCGCACTAC TCGCTGACCCTGCCGCCGCCGTCCCGGGCCGCCGAGCTGCGCGAGGTCACCGTGCCGACC CTGGTCATCCAGGCCGAGCACGACCCCATCGCCCCCGCGCCGCACGGCAAGCACCTCGCC GGGCTCATCCCCACCGCGCGCCTCGCGGAGATCCCGGGCATGGGGCACGCCCTGCCTTCC TCGGTCCACGGGCCGCTCGCCGAGGTCATCCTCGCCCACACCCGCTCGGCGGCCTGA PF00561 Abhydrolase_1 "
owl:sameAs	?:EXPT00485

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt

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