Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01806"

Predicate	Value (sorted: default)
rdfs:label	"10-{4-Dimethylamino-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxo-Tetrahydro-Pyran-2-Yloxy)-Tetrahydro-Pyrane-2-Yloxy]-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 Trihexoses Tetracenequinones Anthraquinones O-glycosyl Compounds Amino Sugars Tetralins Phenols and Derivatives Oxanes Tertiary Alcohols Polyols Secondary Alcohols Tertiary Amines Ketones Polyamines Enols Dialkyl Ethers Acetals tetracenequinone 1,4-anthraquinone trisaccharide 9,10-anthraquinone anthracene glycosyl compound o-glycosyl compound amino sugar tetralin acene phenol derivative saccharide benzene oxane tertiary alcohol ketone tertiary amine polyol secondary alcohol dialkyl ether acetal enol ether polyamine amine alcohol carbonyl group organonitrogen compound logP 2.94 ALOGPS logS -3.8 ALOGPS Water Solubility 1.34e-01 g/l ALOGPS logP 4.99 ChemAxon IUPAC Name (8S,10S)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-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-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-9,10-dihydro-7H-tetracene-5,12-dione ChemAxon Molecular Weight 753.8318 ChemAxon Monoisotopic Weight 753.336040723 ChemAxon SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[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 C40H51NO13 ChemAxon InChI InChI=1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28-,29-,30-,31-,38+,39-,40-/m0/s1 ChemAxon InChIKey InChIKey=OXPCRXLITLBLEY-GJBXPKINSA-N ChemAxon Polar Surface Area (PSA) 190.75 ChemAxon Refractivity 193.01 ChemAxon Polarizability 81.06 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 8.94 ChemAxon pKa (strongest basic) 8.22 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 7 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936221 PubChem Substance 46506454 ChemSpider 135515 PDB AKA 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	?:EXPT00481

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

The resource does not appear as an object

Context graph