单萜类化合物

(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]propan-1-amine hydrochloride

技术标识符

IUPAC名称

(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride

SMILES

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(C(C)C)N.Cl

InChIKey

KVVHHYLDRUDGST-AKDYBRCWSA-N

InChI

1S/C14H26BNO2.ClH/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15;/h8-12H,6-7,16H2,1-5H3;1H/t9-,10-,11+,12-,14-;/m0./s1

mecamylamine

技术标识符

IUPAC名称

N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine

SMILES

CNC1(C)C2CCC(C1(C)C)C2

InChIKey

IMYZQPCYWPFTAG-UHFFFAOYSA-N

InChI

1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3

关联靶标

Neuronal acetylcholine receptor subunit alpha-6, Neuronal acetylcholine receptor subunit alpha-7, Neuronal acetylcholine receptor subunit alpha-3, Acetylcholine receptor subunit alpha, Neuronal acetylcholine receptor subunit alpha-4, Neuronal acetylcholine receptor subunit alpha-2

isocarbacyclin

技术标识符

IUPAC名称

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O

InChIKey

JANVYOZZTKSZGN-WCAFQOMDSA-N

InChI

1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1

关联靶标

Prostaglandin E2 receptor EP2 subtype, Prostacyclin receptor, Prostaglandin E2 receptor EP3 subtype

isopulegol

技术标识符

IUPAC名称

(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol

SMILES

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

InChIKey

ZYTMANIQRDEHIO-KXUCPTDWSA-N

InChI

1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

关联靶标

Transient receptor potential cation channel subfamily M member 8

frescolat MGA

技术标识符

IUPAC名称

(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl)methanol

SMILES

OCC1COC2(O1)CC(C)CCC2C(C)C

InChIKey

ZBJCYZPANVLBRK-UHFFFAOYSA-N

InChI

1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3

关联靶标

Transient receptor potential cation channel subfamily M member 8

geranyl biphosphonate

技术标识符

IUPAC名称

[(3E)-4,8-dimethyl-1-phosphononona-3,7-dien-1-yl]phosphonic acid

SMILES

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

InChIKey

HMRLDZHPNDPQNS-JXMROGBWSA-N

InChI

1S/C11H22O6P2/c1-9(2)5-4-6-10(3)7-8-11(18(12,13)14)19(15,16)17/h5,7,11H,4,6,8H2,1-3H3,(H2,12,13,14)(H2,15,16,17)/b10-7+

关联靶标

Farnesyl pyrophosphate synthase

domitroban

技术标识符

IUPAC名称

(Z)-7-[(1R,4S,5S,6S)-5-(phenylsulfonylamino)-6-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

SMILES

OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2

InChIKey

PWTCIBWRMQFJBC-ZEMKZVSASA-N

InChI

1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1

关联靶标

Thromboxane A2 receptor

dihydrocarveol

技术标识符

IUPAC名称

2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol

SMILES

CC(=C)C1CCC(C(C1)O)C

InChIKey

KRCZYMFUWVJCLI-UHFFFAOYSA-N

InChI

1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3

关联靶标

Transient receptor potential cation channel subfamily V member 3

digeranyl bisphosphonate

技术标识符

IUPAC名称

[(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptadeca-2,6,11,15-tetraen-9-yl]phosphonic acid

SMILES

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

InChIKey

SQERRIVHBWCION-IWGRKNQJSA-N

InChI

1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+

关联靶标

Geranylgeranyl pyrophosphate synthase

deramciclane

技术标识符

IUPAC名称

N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

SMILES

CC1(C2CCC1(C(C2)(C3=CC=CC=C3)OCCN(C)C)C)C

InChIKey

QOBGWWQAMAPULA-RLLQIKCJSA-N

InChI

1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1

cooling agent 10

技术标识符

IUPAC名称

3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1,2-diol

SMILES

OCC(COC1CC(C)CCC1C(C)C)O

InChIKey

MDVYIGJINBYKOM-UHFFFAOYSA-N

InChI

1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3

关联靶标

Transient receptor potential cation channel subfamily M member 8

Cannabidivarin

技术标识符

IUPAC名称

2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

SMILES

CCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O

InChIKey

REOZWEGFPHTFEI-JKSUJKDBSA-N

InChI

1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1