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epivittatine Trifluoroacetic acid

AlkaPlorer ID: AK000402

Synonym: 'Vittatine', '', 'Crinan-3-ol, 1,2-didehydro-, (3beta,5alpha,13beta,19alpha)- Trifluoroacetic acid', 'Crinidine', 'Crinine', 'Epivittatine', 'vittatine Trifluoroacetic acid'

IUPAC Name: (1R,13R,15S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

Structure

SMILES: O[C@@H]1C=C[C@]23CCN(CC4=CC5=C(C=C42)OCO5)[C@@H]3C1

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InChI: InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15-,16+/m1/s1

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InChIKey: RPAORVSEYNOMBR-LYRGGWFBSA-N

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Properties Information

Molecule Weight: 271.31600000000003

TPSA？: 41.93000000000001

MolLogP？: 1.5618

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 56754.46 nM None
Homo sapiens A498 GI50 100000.0 nM None
Homo sapiens A549 GI50 46558.61 nM None
Homo sapiens ACHN GI50 35237.09 nM None
Homo sapiens BT-549 GI50 100000.0 nM None
Homo sapiens CAKI-1 GI50 26791.68 nM None
Homo sapiens CCRF-CEM GI50 48865.24 nM None
Homo sapiens COLO 205 GI50 44771.33 nM None
Homo sapiens DU-145 GI50 24660.39 nM None
Homo sapiens EKVX GI50 87096.36 nM None
Homo sapiens HCT-116 GI50 42756.29 nM None
Homo sapiens HCT-15 GI50 100000.0 nM None
Homo sapiens HL-60 GI50 100000.0 nM None
Homo sapiens HOP-62 GI50 92044.96 nM None
Homo sapiens HOP-92 GI50 65614.53 nM None
Homo sapiens Hs-578T GI50 100000.0 nM None
Homo sapiens HT-29 GI50 51522.86 nM None
Homo sapiens IGROV-1 GI50 44258.84 nM None
Homo sapiens K562 GI50 100000.0 nM None
Homo sapiens KM12 GI50 52480.75 nM None
Homo sapiens LOX IMVI GI50 48417.24 nM None
Homo sapiens M14 GI50 100000.0 nM None
Homo sapiens Malme-3M GI50 100000.0 nM None
Homo sapiens MCF7 GI50 52119.47 nM None
Homo sapiens MDA-MB-231 GI50 58210.32 nM None
Homo sapiens MDA-MB-435 GI50 57016.43 nM None
Homo sapiens MDA-N GI50 69342.58 nM None
Homo sapiens MOLT-4 GI50 61094.2 nM None
Homo sapiens NCI/ADR-RES 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 60813.5 nM None
Homo sapiens NCI-H460 GI50 42657.95 nM None
Homo sapiens NCI-H522 GI50 82413.81 nM None
Homo sapiens OVCAR-3 GI50 100000.0 nM None
Homo sapiens OVCAR-4 GI50 34040.82 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 54075.43 nM None
Homo sapiens PC-3 GI50 45185.59 nM None
Homo sapiens RPMI-8226 GI50 50699.07 nM None
Homo sapiens RXF 393 GI50 20844.91 nM None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 39994.47 nM None
Homo sapiens SF-539 GI50 100000.0 nM None
Homo sapiens SK-MEL-2 GI50 31260.79 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 32658.78 nM None
Homo sapiens SNB-19 GI50 43052.66 nM None
Homo sapiens SNB-75 GI50 20511.62 nM None
Homo sapiens SR GI50 67764.15 nM None
Homo sapiens SW-620 GI50 48977.88 nM None
Homo sapiens T47D GI50 39084.09 nM None
Homo sapiens TK-10 GI50 49773.71 nM None
Homo sapiens U-251 GI50 41209.75 nM None
Homo sapiens UACC-257 GI50 92044.96 nM None
Homo sapiens UACC-62 GI50 100000.0 nM None
Homo sapiens UO-31 GI50 48194.78 nM None

Metabolism Information