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Aurantimycin B

AlkaPlorer ID: AK009031

Synonym: '', 'Aurantimycin B'

IUPAC Name: (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacos-26-en-16-yl]-2-hydroxy-2-[(2S,5S,6S)-2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

Structure

SMILES: COC[C@H]1C(O)=NCC(=O)N2N=CCC[C@H]2C(=O)N(O)[C@H](C)C(=O)O[C@@H](C(C)C)[C@H](N=C(O)[C@@](C)(O)[C@]2(O)CC[C@@H](CC(C)C)[C@H](C)O2)C(=O)N2NCCC[C@@H]2C(=O)N1O

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InChI: InChI=1S/C38H62N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h15,20-27,29-30,41,54-57H,9-14,16-19H2,1-8H3,(H,39,48)(H,42,53)/t22-,23+,24+,25+,26-,27+,29+,30+,37-,38+/m1/s1

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InChIKey: HLRDKYXEOKTOGL-WNXSUJFDSA-N

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Properties Information

Molecule Weight: 854.9559999999998

TPSA？: 296.49

MolLogP？: 0.4617000000000109

Number of H-Donors: 7

Number of H-Acceptors: 16

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 17.42 nM None
Homo sapiens A498 GI50 41.21 nM None
Homo sapiens A549 GI50 18.97 nM None
Homo sapiens ACHN GI50 32.43 nM None
Homo sapiens BT-549 GI50 16.56 nM None
Homo sapiens CAKI-1 GI50 132.74 nM None
Homo sapiens CCRF-CEM GI50 21.63 nM None
Homo sapiens COLO 205 GI50 17.54 nM None
Homo sapiens DU-145 GI50 34.28 nM None
Homo sapiens EKVX GI50 29.24 nM None
Homo sapiens HCC 2998 GI50 16.94 nM None
Homo sapiens HCT-116 GI50 13.37 nM None
Homo sapiens HCT-15 GI50 120.5 nM None
Homo sapiens HL-60 GI50 14.76 nM None
Homo sapiens HOP-62 GI50 17.5 nM None
Homo sapiens HOP-92 GI50 17.42 nM None
Homo sapiens Hs-578T GI50 17.95 nM None
Homo sapiens HT-29 GI50 17.22 nM None
Homo sapiens IGROV-1 GI50 15.7 nM None
Homo sapiens K562 GI50 20.04 nM None
Homo sapiens KM12 GI50 13.43 nM None
Homo sapiens LOX IMVI GI50 17.82 nM None
Homo sapiens M14 GI50 18.28 nM None
Homo sapiens Malme-3M GI50 17.14 nM None
Homo sapiens MCF7 GI50 16.79 nM None
Homo sapiens MDA-MB-231 GI50 19.14 nM None
Homo sapiens MDA-MB-435 GI50 16.44 nM None
Homo sapiens MDA-N GI50 17.99 nM None
Homo sapiens MOLT-4 GI50 16.44 nM None
Homo sapiens NCI/ADR-RES GI50 316.23 nM None
Homo sapiens NCI-H226 GI50 19.68 nM None
Homo sapiens NCI-H23 GI50 16.33 nM None
Homo sapiens NCI-H322M GI50 19.63 nM None
Homo sapiens NCI-H460 GI50 16.63 nM None
Homo sapiens NCI-H522 GI50 17.78 nM None
Homo sapiens OVCAR-3 GI50 18.28 nM None
Homo sapiens OVCAR-4 GI50 16.83 nM None
Homo sapiens OVCAR-5 GI50 17.78 nM None
Homo sapiens OVCAR-8 GI50 18.49 nM None
Homo sapiens PC-3 GI50 17.54 nM None
Homo sapiens RPMI-8226 GI50 20.8 nM None
Homo sapiens RXF 393 GI50 17.22 nM None
Homo sapiens SF-268 GI50 16.26 nM None
Homo sapiens SF-295 GI50 19.28 nM None
Homo sapiens SF-539 GI50 17.22 nM None
Homo sapiens SK-MEL-2 GI50 16.44 nM None
Homo sapiens SK-MEL-28 GI50 17.42 nM None
Homo sapiens SK-MEL-5 GI50 15.63 nM None
Homo sapiens SK-OV-3 GI50 27.29 nM None
Homo sapiens SN12C GI50 18.49 nM None
Homo sapiens SNB-19 GI50 16.26 nM None
Homo sapiens SNB-75 GI50 10.86 nM None
Homo sapiens SR GI50 14.03 nM None
Homo sapiens SW-620 GI50 15.67 nM None
Homo sapiens T47D GI50 22.8 nM None
Homo sapiens TK-10 GI50 21.83 nM None
Homo sapiens U-251 GI50 16.75 nM None
Homo sapiens UACC-257 GI50 18.41 nM None
Homo sapiens UACC-62 GI50 17.62 nM None
Homo sapiens UO-31 GI50 169.04 nM None

Metabolism Information