单萜类化合物

[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl] N-morpholin-4-ylcarbamate

技术标识符

IUPAC名称

[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl] N-morpholin-4-ylcarbamate

SMILES

O=C(C1CCC(CC1)C(C)(C)C)Nc1ccc(cc1)OC(=O)NN1CCOCC1

InChIKey

XSLDWDIQZLTRHG-UHFFFAOYSA-N

InChI

1S/C22H33N3O4/c1-22(2,3)17-6-4-16(5-7-17)20(26)23-18-8-10-19(11-9-18)29-21(27)24-25-12-14-28-15-13-25/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,23,26)(H,24,27)

关联靶标

Hormone-sensitive lipase

[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dien-1-yl]phosphonic acid

技术标识符

IUPAC名称

[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dien-1-yl]phosphonic acid

SMILES

C/C(=C\CCCCCC(P(=O)(O)O)P(=O)(O)O)/CCC=C(C)C

InChIKey

YCVCYJHGGKYDRH-GXDHUFHOSA-N

InChI

1S/C15H30O6P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(22(16,17)18)23(19,20)21/h9-10,15H,4-8,11-12H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-10+

关联靶标

Squalene synthase

[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dien-1-yl]phosphonic acid

技术标识符

IUPAC名称

[(6E)-7,11-dimethyl-1-phosphonododeca-6,10-dien-1-yl]phosphonic acid

SMILES

C/C(=C\CCCCC(P(=O)(O)O)P(=O)(O)O)/CCC=C(C)C

InChIKey

JCYZSGYSCXRCHX-UKTHLTGXSA-N

InChI

1S/C14H28O6P2/c1-12(2)8-7-10-13(3)9-5-4-6-11-14(21(15,16)17)22(18,19)20/h8-9,14H,4-7,10-11H2,1-3H3,(H2,15,16,17)(H2,18,19,20)/b13-9+

关联靶标

Squalene synthase

WS-5

技术标识符

IUPAC名称

ethyl N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]carbamate

SMILES

CCOC(=O)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChIKey

AOTWCRSILVRYCS-GRYCIOLGSA-N

InChI

1S/C14H25NO3/c1-5-18-14(17)15-13(16)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16,17)/t10-,11+,12-/m1/s1

关联靶标

Transient receptor potential cation channel subfamily M member 8

VCE-004.3

技术标识符

IUPAC名称

4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentyl-5-(pentylamino)cyclohexa-3,5-diene-1,2-dione

SMILES

CCCCCNC1=C(CCCCC)C(=O)C(=O)C(=C1O)[C@@H]1C=C(C)CC[C@H]1C(=C)C

InChIKey

CIEWIZBPWBLHSB-PZJWPPBQSA-N

InChI

1S/C26H39NO3/c1-6-8-10-12-20-23(27-15-11-9-7-2)25(29)22(26(30)24(20)28)21-16-18(5)13-14-19(21)17(3)4/h16,19,21,27,29H,3,6-15H2,1-2,4-5H3/t19-,21+/m0/s1

关联靶标

Cannabinoid receptor 1, Cannabinoid receptor 2, Peroxisome proliferator-activated receptor gamma

PMD38

技术标识符

IUPAC名称

(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

SMILES

C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C

InChIKey

LMXFTMYMHGYJEI-IWSPIJDZSA-N

InChI

1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

关联靶标

Transient receptor potential cation channel subfamily M member 8

ONO-3708

技术标识符

IUPAC名称

(Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino]-7,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

SMILES

OC(=O)CCC/C=C\C[C@@H]1[C@@H](NC(=O)[C@@H](C2CCCC2)O)C[C@H]2C[C@@H]1C2(C)C

InChIKey

SXHUZJPIRVLMHY-AZPSIHDESA-N

InChI

1S/C23H37NO4/c1-23(2)16-13-18(23)17(11-5-3-4-6-12-20(25)26)19(14-16)24-22(28)21(27)15-9-7-8-10-15/h3,5,15-19,21,27H,4,6-14H2,1-2H3,(H,24,28)(H,25,26)/b5-3-/t16-,17+,18+,19+,21-/m1/s1

关联靶标

Thromboxane A2 receptor

L-367,773

技术标识符

IUPAC名称

N-[(1S,4R,6S)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-6-bicyclo[2.2.1]heptanyl]-2-(3H-imidazol-4-yl)acetamide

SMILES

O=C(Cc1cnc[nH]1)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCC2(CC1)CCc1c2cccc1)(C)C

InChIKey

VQAVBHLGXVZOKM-RASJMTDNSA-N

InChI

1S/C28H38N4O3S/c1-26(2)21-8-10-28(26,24(15-21)31-25(33)16-22-17-29-19-30-22)18-36(34,35)32-13-11-27(12-14-32)9-7-20-5-3-4-6-23(20)27/h3-6,17,19,21,24H,7-16,18H2,1-2H3,(H,29,30)(H,31,33)/t21-,24+,28-/m显示更多

关联靶标

Oxytocin receptor

L-366,509

技术标识符

IUPAC名称

2-[6-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-6-bicyclo[2.2.1]heptanyl]acetic acid

SMILES

OC(=O)CC1(O)CC2C(C1(CC2)CS(=O)(=O)N1CCC2(CC1)C=Cc1c2cccc1)(C)C

InChIKey

XKVDTEPESVJNPJ-UHFFFAOYSA-N

InChI

1S/C25H33NO5S/c1-22(2)19-8-10-24(22,25(29,15-19)16-21(27)28)17-32(30,31)26-13-11-23(12-14-26)9-7-18-5-3-4-6-20(18)23/h3-7,9,19,29H,8,10-17H2,1-2H3,(H,27,28)

关联靶标

Oxytocin receptor

I-SAP

技术标识符

IUPAC名称

(Z)-7-[(1S,2S,3S,5R)-3-[(4-iodophenyl)sulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

SMILES

CC1(C2CC1C(C(C2)NS(=O)(=O)C3=CC=C(C=C3)I)CC=CCCCC(=O)O)C

InChIKey

SZNMERGTFJHNSM-JAWYFFTGSA-N

InChI

1S/C22H30INO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27,28)17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/b5-3-/t15-,18+,19+,20+/m1/s1

关联靶标

Thromboxane A2 receptor

CPS125

技术标识符

IUPAC名称

(1R,2S,5R)-5-methyl-2-propan-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide

SMILES

C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)C(C)C

InChIKey

IIVDSKOVPRNBND-AYOQOUSVSA-N

InChI

1S/C21H28N4O3S/c1-14(2)18-10-5-15(3)13-19(18)20(26)24-16-6-8-17(9-7-16)29(27,28)25-21-22-11-4-12-23-21/h4,6-9,11-12,14-15,18-19H,5,10,13H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18+,19-/m1/s1

关联靶标

Transient receptor potential cation channel subfamily M member 8

2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid

技术标识符

IUPAC名称

2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid

SMILES

NC(=O)NCc1ccc(c(c1)C1=CC(=C/C(=c/2\[nH]c3c([nH]2)ccc(c3)C(=N)N)/C1=O)C(C(=O)O)CC(=O)O)O

InChIKey

VPCHMCAFZYYMSK-JJIBRWJFSA-N

InChI

1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,31-33H,9-10H2,(H3,27,28)(H,34,35)(H,37,38)(H3,29,30,39)/b显示更多

关联靶标

Coagulation factor VII, Tissue factor