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Paxillarine A

AlkaPlorer ID: AK040543

Synonym: ''

IUPAC Name: [(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

Structure

SMILES: CC(=O)O[C@H]1[C@H](N(C)C(=O)C2=CC=CC=C2)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@H]4[C@@H]3CC[C@@H]12

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InChI: InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33-/m0/s1

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InChIKey: CEFWIVSCALJZMU-XBZOXOFBSA-N

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Properties Information

Molecule Weight: 538.7730000000004

TPSA？: 70.08

MolLogP？: 5.248600000000006

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 100000.0 nM None
Homo sapiens A498 GI50 100000.0 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 100000.0 nM None
Homo sapiens CAKI-1 GI50 100000.0 nM None
Homo sapiens CCRF-CEM GI50 100000.0 nM None
Homo sapiens COLO 205 GI50 100000.0 nM None
Homo sapiens DLD-1 GI50 100000.0 nM None
Homo sapiens DMS-114 GI50 100000.0 nM None
Homo sapiens DMS-273 GI50 100000.0 nM None
Homo sapiens EKVX GI50 100000.0 nM None
Homo sapiens HCC 2998 GI50 100000.0 nM None
Homo sapiens HCT-116 GI50 100000.0 nM None
Homo sapiens HCT-15 GI50 100000.0 nM None
Homo sapiens HL-60 GI50 89536.48 nM None
Homo sapiens HOP-18 GI50 100000.0 nM None
Homo sapiens HOP-62 GI50 100000.0 nM None
Homo sapiens HOP-92 GI50 100000.0 nM None
Homo sapiens HT-29 GI50 100000.0 nM None
Homo sapiens IGROV-1 GI50 100000.0 nM None
Homo sapiens K562 GI50 100000.0 nM None
Homo sapiens KM12 GI50 100000.0 nM None
Homo sapiens KM-20L2 GI50 100000.0 nM None
Homo sapiens LOX IMVI GI50 100000.0 nM None
Homo sapiens LXFL 529 GI50 100000.0 nM None
Homo sapiens M14 GI50 100000.0 nM None
Homo sapiens M19-MEL GI50 100000.0 nM None
Homo sapiens Malme-3M GI50 100000.0 nM None
Homo sapiens MOLT-4 GI50 100000.0 nM None
Homo sapiens NCI-H226 GI50 100000.0 nM None
Homo sapiens NCI-H23 GI50 100000.0 nM None
Homo sapiens NCI-H322M GI50 100000.0 nM None
Homo sapiens NCI-H460 GI50 100000.0 nM None
Homo sapiens NCI-H522 GI50 100000.0 nM None
Homo sapiens OVCAR-3 GI50 100000.0 nM None
Homo sapiens OVCAR-4 GI50 100000.0 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 100000.0 nM None
Homo sapiens RPMI-8226 GI50 100000.0 nM None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 100000.0 nM None
Homo sapiens SF-539 GI50 100000.0 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM None
Homo sapiens SK-MEL-28 GI50 100000.0 nM None
Homo sapiens SK-MEL-5 GI50 100000.0 nM None
Homo sapiens SK-OV-3 GI50 100000.0 nM None
Homo sapiens SN12C GI50 100000.0 nM None
Homo sapiens SNB-19 GI50 100000.0 nM None
Homo sapiens SNB-75 GI50 100000.0 nM None
Homo sapiens SNB-78 GI50 100000.0 nM None
Homo sapiens SR GI50 76913.04 nM None
Homo sapiens SW-620 GI50 100000.0 nM None
Homo sapiens TK-10 GI50 100000.0 nM None
Homo sapiens U-251 GI50 100000.0 nM None
Homo sapiens UACC-257 GI50 100000.0 nM None
Homo sapiens UACC-62 GI50 100000.0 nM None
Homo sapiens XF498 GI50 100000.0 nM None

Metabolism Information