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name Structure Reference Source Properties Activities Metabolism

(10R)-6-[2,3-bis(acetyloxy)-4-[4-(acetyloxy)phenyl]-5,6-dihydroxyphenyl]-10,13-bis[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3(8),4,6,13-tetraen-1-ium-1-olate

AlkaPlorer ID: AK537527

Synonym: None

IUPAC Name: [4-[4-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]phenyl] acetate

Structure

SMILES: CC[C@H](C)C1=C(O)[N@+]2([O-])OC3=CC=C(C4=C(O)C(O)=C(C5=CC=C(OC(C)=O)C=C5)C(OC(C)=O)=C4OC(C)=O)C=C3O[C@]2([C@@H](C)CC)C(=O)N1O

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InChI: InChI=1S/C36H38N2O14/c1-8-17(3)29-34(44)38(47)36(18(4)9-2,35(45)37(29)46)51-26-16-23(12-15-25(26)52-38)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-44,46H,8-9H2,1-7H3/t17-,18-,36+,38-/m0/s1

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InChIKey: ULLCSSTZNGODKE-KRNPDVCNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Sarcodon leucopus Sarcodon Thelephoraceae Thelephorales Agaricomycetes Basidiomycota Fungi Eukaryota

Properties Information

Molecule Weight: 722.7000000000002

TPSA？: 221.64999999999995

MolLogP？: 5.955500000000006

Number of H-Donors: 4

Number of H-Acceptors: 14

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 21379.62 nM None
Homo sapiens A498 GI50 12941.96 nM None
Homo sapiens A549 GI50 16330.52 nM None
Homo sapiens ACHN GI50 26302.68 nM None
Homo sapiens BT-549 GI50 32658.78 nM None
Homo sapiens CAKI-1 GI50 34355.79 nM None
Homo sapiens CCRF-CEM GI50 10327.61 nM None
Homo sapiens COLO 205 GI50 16330.52 nM None
Homo sapiens DU-145 GI50 50003.45 nM None
Homo sapiens EKVX GI50 50003.45 nM None
Homo sapiens HCC 2998 GI50 11694.99 nM None
Homo sapiens HCT-116 GI50 9862.79 nM None
Homo sapiens HCT-15 GI50 19724.23 nM None
Homo sapiens HL-60 GI50 15240.53 nM None
Homo sapiens HOP-62 GI50 31988.95 nM None
Homo sapiens HOP-92 GI50 11587.77 nM None
Homo sapiens Hs-578T GI50 39174.19 nM None
Homo sapiens HT-29 GI50 25292.98 nM None
Homo sapiens IGROV-1 GI50 8851.16 nM None
Homo sapiens K562 GI50 12302.69 nM None
Homo sapiens KM12 GI50 29853.83 nM None
Homo sapiens LOX IMVI GI50 12912.19 nM None
Homo sapiens M14 GI50 27605.78 nM None
Homo sapiens Malme-3M GI50 17060.82 nM None
Homo sapiens MCF7 GI50 24210.29 nM None
Homo sapiens MDA-MB-231 GI50 21928.05 nM None
Homo sapiens MDA-MB-435 GI50 27861.21 nM None
Homo sapiens MDA-N GI50 34040.82 nM None
Homo sapiens MOLT-4 GI50 12676.52 nM None
Homo sapiens NCI/ADR-RES GI50 12941.96 nM None
Homo sapiens NCI-H23 GI50 50003.45 nM None
Homo sapiens NCI-H322M GI50 29444.22 nM None
Homo sapiens NCI-H460 GI50 21527.82 nM None
Homo sapiens NCI-H522 GI50 8433.35 nM None
Homo sapiens OVCAR-3 GI50 16443.72 nM None
Homo sapiens OVCAR-4 GI50 8790.23 nM None
Homo sapiens OVCAR-5 GI50 47097.73 nM None
Homo sapiens OVCAR-8 GI50 24490.63 nM None
Homo sapiens PC-3 GI50 33962.53 nM None
Homo sapiens RPMI-8226 GI50 12823.31 nM None
Homo sapiens RXF 393 GI50 50003.45 nM None
Homo sapiens SF-268 GI50 33342.64 nM None
Homo sapiens SF-295 GI50 21577.44 nM None
Homo sapiens SF-539 GI50 13122.0 nM None
Homo sapiens SK-MEL-2 GI50 50003.45 nM None
Homo sapiens SK-MEL-28 GI50 33036.95 nM None
Homo sapiens SK-MEL-5 GI50 20044.72 nM None
Homo sapiens SK-OV-3 GI50 15417.0 nM None
Homo sapiens SN12C GI50 17179.08 nM None
Homo sapiens SNB-19 GI50 45289.76 nM None
Homo sapiens SR GI50 12531.41 nM None
Homo sapiens SW-620 GI50 10665.96 nM None
Homo sapiens T47D GI50 21677.04 nM None
Homo sapiens TK-10 GI50 25527.01 nM None
Homo sapiens U-251 GI50 18620.87 nM None
Homo sapiens UACC-257 GI50 50003.45 nM None
Homo sapiens UACC-62 GI50 15031.42 nM None
Homo sapiens UO-31 GI50 50003.45 nM None

Metabolism Information