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Veratramine

AlkaPlorer ID: AK015646

Synonym: None

IUPAC Name: (2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-1-ium-3-ol

Structure

SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C2=CC=C1[C@H](C)[C@@H]1[NH2+]C[C@@H](C)C[C@H]1O

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InChI: InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

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InChIKey: MALFODICFSIXPO-KFKQDBFTSA-O

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Properties Information

Molecule Weight: 410.6220000000001

TPSA？: 57.07000000000001

MolLogP？: 3.568320000000002

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero Activity nan None 10.1021/np9703611
Electrophorus electricus Acetylcholinesterase IC50 nan None 10.1016/j.bmc.2012.09.040
Electrophorus electricus Acetylcholinesterase Inhibition 24.52 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase IC50 10780.0 nM 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 66.21 % 10.1016/j.bmc.2012.09.040
Homo sapiens 786-0 GI50 17021.59 nM None
Homo sapiens A498 GI50 15205.48 nM None
Homo sapiens A549 GI50 16672.47 nM None
Homo sapiens ACHN GI50 15031.42 nM None
Homo sapiens BT-549 GI50 21134.89 nM None
Homo sapiens Butyrylcholinesterase IC50 19460.0 nM 10.1016/j.bmc.2012.09.040
Homo sapiens CAKI-1 GI50 26607.25 nM None
Homo sapiens CCRF-CEM GI50 16143.59 nM None
Homo sapiens COLO 205 GI50 14354.89 nM None
Homo sapiens DU-145 GI50 27605.78 nM None
Homo sapiens EKVX GI50 2338.84 nM None
Homo sapiens HCC 2998 GI50 13182.57 nM None
Homo sapiens HCT-116 GI50 14321.88 nM None
Homo sapiens HCT-15 GI50 20183.66 nM None
Homo sapiens HOP-62 GI50 23442.29 nM None
Homo sapiens HOP-92 GI50 2070.14 nM None
Homo sapiens Hs-578T GI50 20558.91 nM None
Homo sapiens HT-29 GI50 13740.42 nM None
Homo sapiens IGROV-1 GI50 16106.46 nM None
Homo sapiens K562 GI50 12078.14 nM None
Homo sapiens KM12 GI50 14487.72 nM None
Homo sapiens LOX IMVI GI50 11614.49 nM None
Homo sapiens M14 GI50 15667.51 nM None
Homo sapiens Malme-3M GI50 16218.1 nM None
Homo sapiens MCF7 GI50 15417.0 nM None
Homo sapiens MDA-MB-231 GI50 16405.9 nM None
Homo sapiens MDA-MB-435 GI50 12912.19 nM None
Homo sapiens MDA-N GI50 15703.63 nM None
Homo sapiens MOLT-4 GI50 13122.0 nM None
Homo sapiens NCI/ADR-RES GI50 23388.37 nM None
Homo sapiens NCI-H226 GI50 11939.88 nM None
Homo sapiens NCI-H23 GI50 11721.95 nM None
Homo sapiens NCI-H322M GI50 11885.02 nM None
Homo sapiens NCI-H460 GI50 16865.53 nM None
Homo sapiens NCI-H522 GI50 12971.79 nM None
Homo sapiens OVCAR-3 GI50 15631.48 nM None
Homo sapiens OVCAR-4 GI50 12618.28 nM None
Homo sapiens OVCAR-5 GI50 17823.79 nM None
Homo sapiens OVCAR-8 GI50 21877.62 nM None
Homo sapiens PC-3 Activity nan None 10.1007/s00044-013-0495-6
Homo sapiens PC-3 GI50 11534.53 nM None
Homo sapiens RPMI-8226 GI50 3288.52 nM None
Homo sapiens RXF 393 GI50 17498.47 nM None
Homo sapiens SF-268 GI50 27733.2 nM None
Homo sapiens SF-295 GI50 12387.97 nM None
Homo sapiens SK-MEL-28 GI50 17338.04 nM None
Homo sapiens SK-MEL-5 GI50 10814.34 nM None
Homo sapiens SK-OV-3 GI50 23768.4 nM None
Homo sapiens SN12C GI50 20417.38 nM None
Homo sapiens SNB-19 GI50 27797.13 nM None
Homo sapiens SNB-75 GI50 17458.22 nM None
Homo sapiens SW-620 GI50 28641.78 nM None
Homo sapiens T47D GI50 12882.5 nM None
Homo sapiens TK-10 GI50 24378.11 nM None
Homo sapiens U-251 GI50 14028.14 nM None
Homo sapiens UACC-257 GI50 13152.25 nM None
Homo sapiens UACC-62 GI50 13001.7 nM None
Homo sapiens UO-31 GI50 13995.87 nM None
None Unchecked EC50 nan None 10.1016/j.bmc.2010.07.038

Metabolism Information