Metabolism

Cas#: 23537-16-8        Compound CID:  62769

Formula:  C₃₀H₂₂O₁₀        Molecular Weight: 542.49

IUPAC Name: 8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

SMILES: CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O

InChIKey: QFDPVUTXKUGISP-UHFFFAOYSA-N

InChI: InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3

Cas#: 147385-61-3        Compound CID:  44120072

Formula:  C₂₀H₃₈N₆O₄·xC₂HF₃O₂        Molecular Weight: 426.55 (free base basis)

IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

SMILES: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C.C(=O)(C(F)(F)F)O

InChIKey: WUHGBZVQELGOMH-FRKSIBALSA-N

InChI: InChI=1S/C20H38N6O4.C2HF3O2/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;3-2(4,5)1(6)7/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H,6,7)/t15-,16-,17-;/m0./s1

Cas#: 1192750-33-6        Compound CID:  135870290

Formula:  C₃₅H₃₅N₅O₄        Molecular Weight: 589.68

IUPAC Name: 2-[4-[[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]methylideneamino]phenyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)acetohydrazide

SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=NC3=CC=C(C=C3)CC(=O)NNC4=C5CCCCC5=NC6=CC=CC=C64)O

InChIKey: RSKDYQUBLFFWPM-UHFFFAOYSA-N

InChI: InChI=1S/C35H35N5O4/c1-3-40(4-2)24-17-18-27-31(20-24)44-35(43)28(34(27)42)21-36-23-15-13-22(14-16-23)19-32(41)38-39-33-25-9-5-7-11-29(25)37-30-12-8-6-10-26(30)33/h5,7,9,11,13-18,20-21,42H,3-4,6,8,10,12,19H2,1-2H3,(H,37,39)(H,38,41)

Cas#: 230971-71-8        Compound CID:  71587661

Formula:  C₄₄H₄₄Cl₂N₁₂O        Molecular Weight: 827.81

IUPAC Name: [2-butyl-3-[[4-[2-[1-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-chloroimidazol-4-yl]methanol

SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CN5C(=NN=N5)C6=CC=CC=C6C7=CC=C(C=C7)CN8C(=NC(=C8CO)Cl)CCCC)Cl

InChIKey: JDOZHSDYJLYMLM-UHFFFAOYSA-N

InChI: InChI=1S/C44H44Cl2N12O/c1-3-5-15-39-47-41(45)37(56(39)25-29-17-21-31(22-18-29)33-11-7-9-13-35(33)43-49-52-53-50-43)27-58-44(51-54-55-58)36-14-10-8-12-34(36)32-23-19-30(20-24-32)26-57-38(28-59)42(46)48-40(57)16-6-4-2/h7-14,17-24,59H,3-6,15-16,25-28H2,1-2H3,(H,49,50,52,53)

Cas#: 1055970-47-2        Compound CID:  66563654

Formula:  C₁₀H₉N₃O        Molecular Weight: 187.20

IUPAC Name: imidazol-1-yl-(2-methylpyridin-3-yl)methanone

SMILES: CC1=C(C=CC=N1)C(=O)N2C=CN=C2

InChIKey: OWQPEDNXDCVXJO-UHFFFAOYSA-N

InChI: InChI=1S/C10H9N3O/c1-8-9(3-2-4-12-8)10(14)13-6-5-11-7-13/h2-7H,1H3

Cas#: 402939-18-8        Compound CID:  4437430

Formula:  C₁₉H₃₈N₂O        Molecular Weight: 310.52

IUPAC Name: 1-cyclohexyl-3-dodecylurea

SMILES: CCCCCCCCCCCCNC(=O)NC1CCCCC1

InChIKey: POEWFBSYPFIYSK-UHFFFAOYSA-N

InChI: InChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h18H,2-17H2,1H3,(H2,20,21,22)

Cas#: 100929-85-9        Compound CID:  16219776

Formula:  C₁₀H₈O₄P·K        Molecular Weight: 262.24

SMILES: C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O.[K]

InChIKey: NFAYDMOGJKWSMQ-UHFFFAOYSA-N

InChI: InChI=1S/C10H9O4P.K/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H2,11,12,13);

Cas#: 979-02-2        Compound CID:  92855

Formula:  C₂₃H₃₂O₃        Molecular Weight: 356.5

IUPAC Name: [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

SMILES: CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

InChIKey: MZWRIOUCMXPLKV-RFOVXIPZSA-N

InChI: InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

Cas#: 475203-77-1        Compound CID:  20556914

Formula:  C₁₆H₂₅NO₃        Molecular Weight: 279.37

IUPAC Name: 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoic acid

SMILES: CCN(CCCC(=O)O)C(C)CC1=CC=C(C=C1)OC

InChIKey: UZUWRVLVHOYTNN-UHFFFAOYSA-N

InChI: InChI=1S/C16H25NO3/c1-4-17(11-5-6-16(18)19)13(2)12-14-7-9-15(20-3)10-8-14/h7-10,13H,4-6,11-12H2,1-3H3,(H,18,19)

Cas#: 867164-40-7        Compound CID:  11634093

Formula:  C₂₅H₃₁N₅O₄        Molecular Weight: 465.54

IUPAC Name: 1-(2-morpholin-4-ylethyl)-3-[4-[(E)-3-(6-morpholin-4-ylpyridin-2-yl)prop-2-enoyl]phenyl]urea

SMILES: C1COCCN1CCNC(=O)NC2=CC=C(C=C2)C(=O)C=CC3=NC(=CC=C3)N4CCOCC4

InChIKey: SQTSPANZQDCPLB-CMDGGOBGSA-N

InChI: InChI=1S/C25H31N5O4/c31-23(9-8-21-2-1-3-24(27-21)30-14-18-34-19-15-30)20-4-6-22(7-5-20)28-25(32)26-10-11-29-12-16-33-17-13-29/h1-9H,10-19H2,(H2,26,28,32)/b9-8+

Cas#: 548-19-6        Compound CID:  5318569

Formula:  C₃₂H₂₂O₁₀        Molecular Weight: 566.51

IUPAC Name: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC

InChIKey: HUOOMAOYXQFIDQ-UHFFFAOYSA-N

InChI: InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3

Cas#: 14367-47-6        Compound CID:  26649

Formula:  C₁₆H₂₇NO₂        Molecular Weight: 265.39

IUPAC Name: 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-ol

SMILES: CCN(CCCCO)C(C)CC1=CC=C(C=C1)OC

InChIKey: ZGZAPRVKIAFOPL-UHFFFAOYSA-N

InChI: InChI=1S/C16H27NO2/c1-4-17(11-5-6-12-18)14(2)13-15-7-9-16(19-3)10-8-15/h7-10,14,18H,4-6,11-13H2,1-3H3