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name Structure Reference Source Properties Activities Metabolism

N-[(1E,4S,5R,9R,10R,11R)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3S,11S,12S,15R,17R,18S,21R,23S,24R,25S)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methyl

AlkaPlorer ID: AK447243

Synonym: None

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

Structure

SMILES: COC1/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](C2)C(C)C(OC)CC(OC)/C=C/C(C)C(OC)C1

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InChI: InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36?,37?,38?,39?,40?,41?,43?,44?,45?,47?,48?,49?,50-,53?,54?/m1/s1

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InChIKey: LOYDTENNTZZQJM-FJVZNZLHSA-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: 958.2839999999998

TPSA？: 154.59

MolLogP？: 8.591900000000008

Number of H-Donors: 0

Number of H-Acceptors: 13

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 7.079 nM None
Homo sapiens A549 GI50 28.77 nM None
Homo sapiens ACHN GI50 6.223 nM None
Homo sapiens BT-549 GI50 10.84 nM None
Homo sapiens CAKI-1 GI50 5.0 nM None
Homo sapiens CCRF-CEM GI50 5.0 nM None
Homo sapiens DU-145 GI50 190.55 nM None
Homo sapiens EKVX GI50 83.95 nM None
Homo sapiens HCC 2998 GI50 13.3 nM None
Homo sapiens HCT-116 GI50 5.0 nM None
Homo sapiens HCT-15 GI50 5.0 nM None
Homo sapiens HOP-62 GI50 5.0 nM None
Homo sapiens HOP-92 GI50 14.22 nM None
Homo sapiens Hs-578T GI50 15.81 nM None
Homo sapiens HT-29 GI50 5.0 nM None
Homo sapiens IGROV-1 GI50 11.32 nM None
Homo sapiens KM12 GI50 9.397 nM None
Homo sapiens LOX IMVI GI50 5.0 nM None
Homo sapiens M14 GI50 7.063 nM None
Homo sapiens Malme-3M GI50 9.661 nM None
Homo sapiens MCF7 GI50 29.17 nM None
Homo sapiens MDA-MB-435 GI50 28.64 nM None
Homo sapiens MOLT-4 GI50 5.0 nM None
Homo sapiens NCI/ADR-RES GI50 10.74 nM None
Homo sapiens NCI-H23 GI50 52.12 nM None
Homo sapiens NCI-H322M GI50 12.08 nM None
Homo sapiens NCI-H460 GI50 5.0 nM None
Homo sapiens NCI-H522 GI50 5.875 nM None
Homo sapiens OVCAR-4 GI50 98.4 nM None
Homo sapiens OVCAR-5 GI50 17.66 nM None
Homo sapiens OVCAR-8 GI50 22.39 nM None
Homo sapiens PC-3 GI50 9.886 nM None
Homo sapiens RPMI-8226 GI50 5.0 nM None
Homo sapiens RXF 393 GI50 14.79 nM None
Homo sapiens SF-268 GI50 33.57 nM None
Homo sapiens SF-295 GI50 6.194 nM None
Homo sapiens SK-MEL-2 GI50 7.328 nM None
Homo sapiens SK-MEL-28 GI50 8.75 nM None
Homo sapiens SK-MEL-5 GI50 5.176 nM None
Homo sapiens SK-OV-3 GI50 9.55 nM None
Homo sapiens SN12C GI50 13.96 nM None
Homo sapiens SNB-19 GI50 14.89 nM None
Homo sapiens SNB-75 GI50 5.0 nM None
Homo sapiens SR GI50 5.0 nM None
Homo sapiens SW-620 GI50 7.656 nM None
Homo sapiens TK-10 GI50 92.26 nM None
Homo sapiens U-251 GI50 23.55 nM None
Homo sapiens UACC-257 GI50 8.185 nM None
Homo sapiens UACC-62 GI50 7.516 nM None
Homo sapiens UO-31 GI50 12.47 nM None

Metabolism Information