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name Structure Reference Source Properties Activities Metabolism

(1E,3R,4R,5S,6R,9S,10S,11S)-4-(acetyloxy)-11-[(2S,6R,8R,12S,15R,16R,17S,18R)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethy

AlkaPlorer ID: AK423645

Synonym: None

IUPAC Name: [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] 2-(dimethylamino)-3-methoxypropanoate

Structure

SMILES: COCC(C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)C/C=C/[C@H](OC)C[C@H](C)C/C=C(\C)[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C

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InChI: InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46?,48+,49?,50+,51+,52-,53-,55+,56-,57-/m1/s1

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InChIKey: JMXMEKJLQWJRHY-OBKZDOTMSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aplysia kurodai Aplysia Aplysiidae Aplysiida Gastropoda Mollusca Metazoa Eukaryota

Properties Information

Molecule Weight: 1076.4639999999995

TPSA？: 200.14

MolLogP？: 7.7359000000000115

Number of H-Donors: 2

Number of H-Acceptors: 16

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HeLa IC50 0.00048 ug.mL-1 10.1016/S0960-894X(96)00620-8
Homo sapiens HeLa Relative potency 100.0 None 10.1016/S0960-894X(96)00620-8
Homo sapiens HeLa S3 Activity nan None 10.1016/j.bmcl.2012.12.052
Homo sapiens HeLa S3 IC50 0.01 nM 10.1016/j.bmc.2016.04.049
Homo sapiens HL-60 Activity nan None 10.1016/j.bmcl.2012.12.052
Homo sapiens HL-60 IC50 0.0029 nM 10.1016/j.bmcl.2012.12.052
Mus musculus B16 T/C 201.0 % 10.1021/np50117a002
Mus musculus Colon 26 T/C 255.0 % 10.1021/np50117a002
Mus musculus P388 T/C 545.0 % 10.1021/np50117a002
Oryctolagus cuniculus Actin, alpha skeletal muscle Kd 100.0 nM 10.1016/j.bmc.2016.04.049
None NON-PROTEIN TARGET Activity nan None 10.1016/j.bmcl.2012.12.052
None NON-PROTEIN TARGET IC50 0.29 nM 10.1016/j.bmcl.2012.12.052
None NON-PROTEIN TARGET IC50 0.48 ug.mL-1 10.1016/j.bmcl.2009.02.068
None NON-PROTEIN TARGET T/C 398.0 % 10.1021/np50117a002
None NON-PROTEIN TARGET T/C 556.0 % 10.1021/np50117a002
None Unchecked Activity 145.0 kDa 10.1016/j.bmc.2016.04.049
None Unchecked Activity nan None 10.1016/j.bmc.2016.04.049
None Unchecked IC50 0.031 ug.mL-1 10.1016/S0960-894X(96)00620-8
None Unchecked IC50 1600.0 nM 10.1016/j.bmcl.2012.12.052
None Unchecked IC50 1600000.0 nM 10.1016/j.bmcl.2009.02.068
None Unchecked Inhibition 100.0 % 10.1016/j.bmc.2016.04.049
None Unchecked Ka 3.0 10^6/M 10.1016/j.bmc.2016.04.049
None Unchecked Ka 4.78 10^4/M/s 10.1016/j.bmc.2016.04.049
None Unchecked Kd 8.82 10^-2/s 10.1016/j.bmc.2016.04.049
None Unchecked Kd 1840.0 nM 10.1016/j.bmc.2016.04.049
None Unchecked Relative potency 100.0 None 10.1016/S0960-894X(96)00620-8
None Unchecked TIME 0.265 hr 10.1016/j.bmc.2016.04.049

Metabolism Information