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β-Amanitin

AlkaPlorer ID: AK007753

Synonym: None

IUPAC Name: 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

Structure

SMILES: CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=C3C=CC(O)=C4)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2

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InChI: InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)

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InChIKey: IEQCUEXVAPAFMQ-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 919.968

TPSA？: 375.09

MolLogP？: -5.320900000000006

Number of H-Donors: 13

Number of H-Acceptors: 14

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A498 GI50 2831.39 nM None
Homo sapiens A549 GI50 4581.42 nM None
Homo sapiens CCRF-CEM GI50 6237.35 nM None
Homo sapiens COLO 205 GI50 1409.29 nM None
Homo sapiens DLD-1 GI50 12416.52 nM None
Homo sapiens DMS-114 GI50 758.58 nM None
Homo sapiens DMS-273 GI50 2233.57 nM None
Homo sapiens EKVX GI50 1976.97 nM None
Homo sapiens HCC 2998 GI50 653.13 nM None
Homo sapiens HCT-116 GI50 6367.96 nM None
Homo sapiens HCT-15 GI50 10399.2 nM None
Homo sapiens HL-60 GI50 28641.78 nM None
Homo sapiens HOP-18 GI50 25822.6 nM None
Homo sapiens HOP-62 GI50 662.22 nM None
Homo sapiens HOP-92 GI50 1682.67 nM None
Homo sapiens HT-29 GI50 28773.98 nM None
Homo sapiens IGROV-1 GI50 4385.31 nM None
Homo sapiens K562 GI50 3926.45 nM None
Homo sapiens KM12 GI50 6456.54 nM None
Homo sapiens KM-20L2 GI50 31622.78 nM None
Homo sapiens LOX IMVI GI50 2382.32 nM None
Homo sapiens M19-MEL GI50 3243.4 nM None
Homo sapiens Malme-3M GI50 1193.99 nM None
Homo sapiens MCF7 GI50 5116.82 nM None
Homo sapiens MOLT-4 GI50 3723.92 nM None
Homo sapiens NCI/ADR-RES GI50 3971.92 nM None
Homo sapiens NCI-H226 GI50 1599.56 nM None
Homo sapiens NCI-H23 GI50 1832.31 nM None
Homo sapiens NCI-H322M GI50 5164.16 nM None
Homo sapiens NCI-H460 GI50 2113.49 nM None
Homo sapiens NCI-H522 GI50 776.25 nM None
Homo sapiens OVCAR-3 GI50 2471.72 nM None
Homo sapiens OVCAR-4 GI50 2074.91 nM None
Homo sapiens OVCAR-5 GI50 16069.41 nM None
Homo sapiens OVCAR-8 GI50 3698.28 nM None
Homo sapiens RPMI-8226 GI50 20323.57 nM None
Homo sapiens RXF 393 GI50 579.43 nM None
Homo sapiens SF-268 GI50 1640.59 nM None
Homo sapiens SF-295 GI50 1506.61 nM None
Homo sapiens SF-539 GI50 449.78 nM None
Homo sapiens SK-MEL-2 GI50 2079.7 nM None
Homo sapiens SK-MEL-28 GI50 2540.97 nM None
Homo sapiens SK-MEL-5 GI50 2426.61 nM None
Homo sapiens SK-OV-3 GI50 13243.42 nM None
Homo sapiens SN12C GI50 4634.47 nM None
Homo sapiens SN12K1 GI50 2322.74 nM None
Homo sapiens SNB-19 GI50 1303.17 nM None
Homo sapiens SNB-75 GI50 918.33 nM None
Homo sapiens SNB-78 GI50 663.74 nM None
Homo sapiens SW-620 GI50 36224.3 nM None
Homo sapiens U-251 GI50 3828.25 nM None
Homo sapiens UACC-257 GI50 2437.81 nM None
Homo sapiens UACC-62 GI50 2349.63 nM None
Homo sapiens UO-31 GI50 1548.82 nM None
Homo sapiens XF498 GI50 1161.45 nM None
Mus musculus P388 GI50 2466.04 nM None
Mus musculus P388/ADR GI50 2773.32 nM None

Metabolism Information