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name Structure Reference Source Properties Activities Metabolism

N-[(1E)-11-[(5Z,7Z,13Z,19Z)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

AlkaPlorer ID: AK375927

Synonym: None

IUPAC Name: N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

Structure

SMILES: COC1/C=C/C(C)C(OC)CC(O)/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)C1)[C@H]2O

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InChI: InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(57)37(5)45(63-11)18-16-26-54(8)32-55)36(4)20-23-41(56)30-46(64-12)34(2)21-24-42(61-9)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)62-10/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,56,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17+/t34?,35?,36?,37?,38?,39?,41?,42?,43?,45?,46?,47?,50-,51?,52?,53-/m0/s1

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InChIKey: FFZDKDJAMUULRL-NRMZHEQMSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Reidispongia coerulea Reidispongia Phymatellidae Tetractinellida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 960.256

TPSA？: 185.82

MolLogP？: 6.908600000000011

Number of H-Donors: 2

Number of H-Acceptors: 14

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 97.72 nM None
Homo sapiens A498 GI50 55.98 nM None
Homo sapiens A549 GI50 118.58 nM None
Homo sapiens ACHN GI50 90.99 nM None
Homo sapiens BT-549 GI50 142.23 nM None
Homo sapiens CAKI-1 GI50 33.19 nM None
Homo sapiens CCRF-CEM GI50 620.87 nM None
Homo sapiens COLO 205 GI50 30.06 nM None
Homo sapiens DU-145 GI50 544.5 nM None
Homo sapiens EKVX GI50 386.37 nM None
Homo sapiens HCC 2998 GI50 174.98 nM None
Homo sapiens HCT-116 GI50 18.79 nM None
Homo sapiens HCT-15 GI50 55.59 nM None
Homo sapiens HL-60 GI50 63.97 nM None
Homo sapiens HOP-62 GI50 53.7 nM None
Homo sapiens HOP-92 GI50 63.39 nM None
Homo sapiens Hs-578T GI50 80.91 nM None
Homo sapiens HT-29 GI50 84.53 nM None
Homo sapiens IGROV-1 GI50 70.79 nM None
Homo sapiens K562 GI50 17060.82 nM None
Homo sapiens KM12 GI50 75.34 nM None
Homo sapiens LOX IMVI GI50 22.34 nM None
Homo sapiens M14 GI50 55.98 nM None
Homo sapiens Malme-3M GI50 69.02 nM None
Homo sapiens MCF7 GI50 98.17 nM None
Homo sapiens MDA-MB-231 GI50 39.54 nM None
Homo sapiens MDA-MB-435 GI50 182.39 nM None
Homo sapiens MDA-N GI50 95.06 nM None
Homo sapiens MOLT-4 GI50 214.29 nM None
Homo sapiens NCI/ADR-RES GI50 194.54 nM None
Homo sapiens NCI-H226 GI50 122.18 nM None
Homo sapiens NCI-H23 GI50 260.02 nM None
Homo sapiens NCI-H322M GI50 403.65 nM None
Homo sapiens NCI-H460 GI50 39.54 nM None
Homo sapiens NCI-H522 GI50 146.22 nM None
Homo sapiens OVCAR-3 GI50 48.98 nM None
Homo sapiens OVCAR-4 GI50 120.23 nM None
Homo sapiens OVCAR-5 GI50 176.6 nM None
Homo sapiens OVCAR-8 GI50 160.32 nM None
Homo sapiens PC-3 GI50 87.3 nM None
Homo sapiens RPMI-8226 GI50 53.58 nM None
Homo sapiens RXF 393 GI50 73.45 nM None
Homo sapiens SF-268 GI50 153.11 nM None
Homo sapiens SF-295 GI50 110.41 nM None
Homo sapiens SF-539 GI50 114.02 nM None
Homo sapiens SK-MEL-28 GI50 76.74 nM None
Homo sapiens SK-MEL-5 GI50 125.03 nM None
Homo sapiens SK-OV-3 GI50 150.66 nM None
Homo sapiens SN12C GI50 379.31 nM None
Homo sapiens SNB-19 GI50 96.16 nM None
Homo sapiens SNB-75 GI50 69.66 nM None
Homo sapiens SR GI50 92.9 nM None
Homo sapiens SW-620 GI50 66.37 nM None
Homo sapiens T47D GI50 912.01 nM None
Homo sapiens TK-10 GI50 289.73 nM None
Homo sapiens U-251 GI50 70.63 nM None
Homo sapiens UACC-257 GI50 110.15 nM None
Homo sapiens UACC-62 GI50 148.25 nM None
Homo sapiens UO-31 GI50 99.77 nM None

Metabolism Information