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aspidospermine

AlkaPlorer ID: AK005351

Synonym: 'Aspidospermine', '(-)-Aspidospermine', '1-Acetyl-17-methoxyaspidospermidine', '(+)-Aspidospermine'

IUPAC Name: 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

Structure

SMILES: CC[C@@]12CCCN3CC[C@]4(C5=CC=CC(OC)=C5N(C(C)=O)[C@@H]4CC1)[C@H]32

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InChI: InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1

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InChIKey: ARQOGCYMPUOVHK-ZHHKINOHSA-N

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Properties Information

Molecule Weight: 354.49400000000014

TPSA？: 32.78

MolLogP？: 3.7264000000000026

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 80537.84 nM None
Homo sapiens A498 GI50 42657.95 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 100000.0 nM None
Homo sapiens BT-549 GI50 86896.04 nM None
Homo sapiens CAKI-1 GI50 100000.0 nM None
Homo sapiens CCRF-CEM GI50 26242.19 nM None
Homo sapiens COLO 205 GI50 100000.0 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 44157.04 nM None
Homo sapiens HCC 2998 GI50 23014.42 nM None
Homo sapiens HCT-116 GI50 44874.54 nM None
Homo sapiens HCT-15 GI50 79250.13 nM None
Homo sapiens HL-60 GI50 20701.41 nM None
Homo sapiens HOP-62 GI50 100000.0 nM None
Homo sapiens HOP-92 GI50 35563.13 nM None
Homo sapiens Hs-578T GI50 23933.16 nM None
Homo sapiens HT-29 GI50 20989.4 nM None
Homo sapiens IGROV-1 GI50 24154.61 nM None
Homo sapiens KM12 GI50 84527.88 nM None
Homo sapiens LOX IMVI GI50 30619.63 nM None
Homo sapiens M14 GI50 36475.39 nM None
Homo sapiens Malme-3M GI50 100000.0 nM None
Homo sapiens MCF7 GI50 63095.73 nM None
Homo sapiens MDA-MB-231 GI50 100000.0 nM None
Homo sapiens MDA-MB-435 GI50 38282.47 nM None
Homo sapiens MDA-N GI50 34593.94 nM None
Homo sapiens MOLT-4 GI50 25292.98 nM None
Homo sapiens NCI/ADR-RES GI50 100000.0 nM None
Homo sapiens NCI-H226 GI50 93756.2 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 54325.03 nM None
Homo sapiens NCI-H522 GI50 32284.94 nM None
Homo sapiens OVCAR-3 GI50 100000.0 nM None
Homo sapiens OVCAR-4 GI50 92896.64 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 100000.0 nM None
Homo sapiens PC-3 GI50 42953.64 nM None
Homo sapiens RPMI-8226 GI50 38194.43 nM None
Homo sapiens RXF 393 GI50 60394.86 nM None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 46558.61 nM None
Homo sapiens SF-539 GI50 78523.56 nM None
Homo sapiens SK-MEL-2 GI50 90364.95 nM None
Homo sapiens SK-MEL-28 GI50 80167.81 nM None
Homo sapiens SK-MEL-5 GI50 44258.84 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 SR GI50 27669.42 nM None
Homo sapiens SW-620 GI50 100000.0 nM None
Homo sapiens T47D GI50 100000.0 nM None
Homo sapiens TK-10 GI50 56493.7 nM None
Homo sapiens U-251 GI50 93972.33 nM None
Homo sapiens UACC-257 GI50 31841.98 nM None
Homo sapiens UACC-62 GI50 100000.0 nM None
Homo sapiens UO-31 GI50 68548.82 nM None
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase IC50 200.0 ug.mL-1 10.1021/np50073a012
Leishmania amazonensis Leishmania amazonensis GI 89.0 % 10.1016/j.bmc.2008.05.074
Mus musculus NIH3T3 IC50 46200.0 nM 10.1016/j.bmc.2008.05.074
Saccharomyces cerevisiae S288c Glutathione reductase Activity nan None 10.1016/j.bmc.2008.05.074
Trypanosoma cruzi Trypanothione reductase IC50 90400.0 nM 10.1016/j.bmc.2008.05.074
Trypanosoma cruzi Trypanothione reductase Inhibition 43.0 % 10.1016/j.bmc.2008.05.074
Trypanosoma cruzi Trypanothione reductase Ki 64600.0 nM 10.1016/j.bmc.2008.05.074

Metabolism Information