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name Structure Reference Source Properties Activities Metabolism

methyl (1S,10S,12R,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy}-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7(1

AlkaPlorer ID: AK432348

Synonym: None

IUPAC Name: methyl (1S,10S,12S,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

Structure

SMILES: COC(=O)[C@@H]1C2=CC3=C(C(=O)C4=C(O)C=C5C(=C4C3=O)O[C@H]3O[C@]5(C)[C@H](O)[C@@H](N(C)C)[C@@H]3O)C(O)=C2[C@@H](OC2OC(C)C(OC)C(C)(OC)C2OC)C[C@]1(C)O

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InChI: InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19-,24-,25-,29-,31+,32?,33?,35-,36?,37-,38-,39?/m0/s1

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InChIKey: KGTDRFCXGRULNK-QNQBSKBHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Streptomyces nogalater Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 787.812

TPSA？: 229.44

MolLogP？: 1.138000000000001

Number of H-Donors: 5

Number of H-Acceptors: 17

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 6.353 nM None
Homo sapiens A498 GI50 0.507 nM None
Homo sapiens A549 GI50 15.6 nM None
Homo sapiens ACHN GI50 69.02 nM None
Homo sapiens BT-549 GI50 19.68 nM None
Homo sapiens CAKI-1 GI50 41.88 nM None
Homo sapiens CCRF-CEM GI50 11.38 nM None
Homo sapiens COLO 205 GI50 6.295 nM None
Homo sapiens DLD-1 GI50 1.462 nM None
Homo sapiens DMS-114 GI50 1.072 nM None
Homo sapiens DMS-273 GI50 10.0 nM None
Homo sapiens DU-145 GI50 85.9 nM None
Homo sapiens EKVX GI50 26.61 nM None
Homo sapiens HCC 2998 GI50 4.325 nM None
Homo sapiens HCT-116 GI50 1.888 nM None
Homo sapiens HCT-15 GI50 247.17 nM None
Homo sapiens HL-60 GI50 14.83 nM None
Homo sapiens HOP-18 GI50 3.228 nM None
Homo sapiens HOP-62 GI50 35.89 nM None
Homo sapiens HOP-92 GI50 5.321 nM None
Homo sapiens Hs-578T GI50 20.28 nM None
Homo sapiens HT-29 GI50 8.147 nM None
Homo sapiens IGROV-1 GI50 10.09 nM None
Homo sapiens K562 GI50 15.49 nM None
Homo sapiens KM12 GI50 6.501 nM None
Homo sapiens KM-20L2 GI50 7.447 nM None
Homo sapiens LOX IMVI GI50 2.541 nM None
Homo sapiens LXFL 529 GI50 0.3908 nM None
Homo sapiens M14 GI50 31.7 nM None
Homo sapiens M19-MEL GI50 0.9727 nM None
Homo sapiens Malme-3M GI50 4.529 nM None
Homo sapiens MCF7 GI50 32.96 nM None
Homo sapiens MDA-MB-231 GI50 28.84 nM None
Homo sapiens MDA-MB-435 GI50 61.24 nM None
Homo sapiens MDA-N GI50 47.1 nM None
Homo sapiens MOLT-4 GI50 14.62 nM None
Homo sapiens NCI/ADR-RES GI50 299.23 nM None
Homo sapiens NCI-H226 GI50 4.266 nM None
Homo sapiens NCI-H23 GI50 5.808 nM None
Homo sapiens NCI-H322M GI50 23.23 nM None
Homo sapiens NCI-H460 GI50 3.767 nM None
Homo sapiens NCI-H522 GI50 13.84 nM None
Homo sapiens OVCAR-3 GI50 35.08 nM None
Homo sapiens OVCAR-4 GI50 19.1 nM None
Homo sapiens OVCAR-5 GI50 81.47 nM None
Homo sapiens OVCAR-8 GI50 5.082 nM None
Homo sapiens PC-3 GI50 46.77 nM None
Homo sapiens RPMI-8226 GI50 2.427 nM None
Homo sapiens RXF 393 GI50 13.18 nM None
Homo sapiens RXF 631 GI50 12.25 nM None
Homo sapiens SF-268 GI50 5.848 nM None
Homo sapiens SF-295 GI50 15.42 nM None
Homo sapiens SF-539 GI50 24.6 nM None
Homo sapiens SK-MEL-2 GI50 3.365 nM None
Homo sapiens SK-MEL-28 GI50 5.559 nM None
Homo sapiens SK-MEL-5 GI50 8.492 nM None
Homo sapiens SK-OV-3 GI50 42.56 nM None
Homo sapiens SN12C GI50 23.23 nM None
Homo sapiens SNB-19 GI50 5.023 nM None
Homo sapiens SNB-75 GI50 6.081 nM None
Homo sapiens SNB-78 GI50 3.062 nM None
Homo sapiens SR GI50 2.944 nM None
Homo sapiens SW-620 GI50 4.56 nM None
Homo sapiens T47D GI50 27.61 nM None
Homo sapiens TK-10 GI50 29.72 nM None
Homo sapiens U-251 GI50 7.656 nM None
Homo sapiens UACC-257 GI50 14.32 nM None
Homo sapiens UACC-62 GI50 3.864 nM None
Homo sapiens UO-31 GI50 301.3 nM None
Homo sapiens XF498 GI50 1.766 nM None

Metabolism Information