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name Structure Reference Source Properties Activities Metabolism

3-ethenyl-2-({2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}methyl)-11-(1-methylpyrrolidin-2-yl)-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-10-ol

AlkaPlorer ID: AK133264

Synonym: None

IUPAC Name: (2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol

Structure

SMILES: C=C[C@H]1CN2CCC3=C(NC4=C3C=CC(O)=C4[C@H]3CCCN3C)[C@@H]2C[C@@H]1C[C@H]1C2=C(CCN1C)C1=CC=CC=C1N2

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InChI: InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1

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InChIKey: PHLJPJICTIGOKC-XKYMZAEISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Strychnos usambarensis Strychnos Loganiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 549.7630000000004

TPSA？: 61.53000000000001

MolLogP？: 6.462100000000006

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Entamoeba histolytica Entamoeba histolytica IC50 7.7 ug.mL-1 10.1007/s00044-011-9767-1
Homo sapiens 786-0 GI50 1425.61 nM None
Homo sapiens A498 GI50 1629.3 nM None
Homo sapiens A549 GI50 1552.39 nM None
Homo sapiens ACHN GI50 1782.38 nM None
Homo sapiens BT-549 GI50 1940.89 nM None
Homo sapiens CAKI-1 GI50 1717.91 nM None
Homo sapiens CCRF-CEM GI50 719.45 nM None
Homo sapiens COLO 205 GI50 1503.14 nM None
Homo sapiens DU-145 GI50 1625.55 nM None
Homo sapiens EKVX GI50 1753.88 nM None
Homo sapiens HCC 2998 GI50 388.15 nM None
Homo sapiens HCT-116 GI50 1327.39 nM None
Homo sapiens HCT-15 GI50 899.5 nM None
Homo sapiens HL-60 GI50 266.69 nM None
Homo sapiens HOP-62 GI50 1552.39 nM None
Homo sapiens HOP-92 GI50 1577.61 nM None
Homo sapiens Hs-578T GI50 1782.38 nM None
Homo sapiens HT-29 GI50 1303.17 nM None
Homo sapiens IGROV-1 GI50 1592.21 nM None
Homo sapiens K562 GI50 421.7 nM None
Homo sapiens KM12 GI50 1355.19 nM None
Homo sapiens LOX IMVI GI50 1150.8 nM None
Homo sapiens M14 GI50 1465.55 nM None
Homo sapiens Malme-3M GI50 1757.92 nM None
Homo sapiens MCF7 GI50 776.25 nM None
Homo sapiens MDA-MB-231 GI50 1807.17 nM None
Homo sapiens MDA-MB-435 GI50 1428.89 nM None
Homo sapiens MDA-N GI50 1345.86 nM None
Homo sapiens MOLT-4 GI50 177.42 nM None
Homo sapiens NCI/ADR-RES GI50 1741.81 nM None
Homo sapiens NCI-H23 GI50 1853.53 nM None
Homo sapiens NCI-H322M GI50 1606.94 nM None
Homo sapiens NCI-H460 GI50 1482.52 nM None
Homo sapiens NCI-H522 GI50 1794.73 nM None
Homo sapiens OVCAR-3 GI50 1577.61 nM None
Homo sapiens OVCAR-4 GI50 1737.8 nM None
Homo sapiens OVCAR-5 GI50 1717.91 nM None
Homo sapiens OVCAR-8 GI50 1227.44 nM None
Homo sapiens PC-3 GI50 1570.36 nM None
Homo sapiens RPMI-8226 GI50 653.13 nM None
Homo sapiens RXF 393 GI50 1037.53 nM None
Homo sapiens SF-268 GI50 1584.89 nM None
Homo sapiens SF-295 GI50 1725.84 nM None
Homo sapiens SK-MEL-2 GI50 1896.71 nM None
Homo sapiens SK-MEL-28 GI50 1761.98 nM None
Homo sapiens SK-OV-3 GI50 1766.04 nM None
Homo sapiens SN12C GI50 1651.96 nM None
Homo sapiens SNB-19 GI50 1945.36 nM None
Homo sapiens SNB-75 GI50 1137.63 nM None
Homo sapiens SR GI50 424.62 nM None
Homo sapiens SW-620 GI50 1241.65 nM None
Homo sapiens T47D GI50 1798.87 nM None
Homo sapiens TK-10 GI50 1832.31 nM None
Homo sapiens U-251 GI50 1428.89 nM None
Homo sapiens UACC-257 GI50 1832.31 nM None
Homo sapiens UACC-62 GI50 1774.19 nM None
Homo sapiens UO-31 GI50 1713.96 nM None

Metabolism Information