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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK337045

Synonym: None

IUPAC Name: N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-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(O)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/C52H83NO14/c1-32-16-14-18-47(58)66-51(38(7)50(65-13)34(3)21-24-43(56)36(5)45(63-11)17-15-25-53(8)31-54)35(4)19-22-40(55)29-44(57)33(2)20-23-41(61-9)30-46(64-12)37(6)52-49(60)39(28-48(59)67-52)27-42(26-32)62-10/h14-16,18-20,22-23,25,28,31,33-38,40-42,44-46,49-52,55,57,60H,17,21,24,26-27,29-30H2,1-13H3/b18-14+,22-19+,23-20+,25-15+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,49-,50?,51?,52-/m0/s1

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InChIKey: AUGBUMLPEBEQNB-MPZVQNBPSA-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: 946.2290000000002

TPSA？: 196.82

MolLogP？: 6.254500000000009

Number of H-Donors: 3

Number of H-Acceptors: 14

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 5.0 nM None
Homo sapiens A498 GI50 5.0 nM None
Homo sapiens A549 GI50 5.07 nM None
Homo sapiens ACHN GI50 5.0 nM None
Homo sapiens BT-549 GI50 31.05 nM None
Homo sapiens CAKI-1 GI50 5.0 nM None
Homo sapiens CCRF-CEM GI50 6.871 nM None
Homo sapiens COLO 205 GI50 5.129 nM None
Homo sapiens DU-145 GI50 22.08 nM None
Homo sapiens EKVX GI50 29.79 nM None
Homo sapiens HCC 2998 GI50 5.0 nM None
Homo sapiens HCT-116 GI50 5.0 nM None
Homo sapiens HCT-15 GI50 5.0 nM None
Homo sapiens HL-60 GI50 5.0 nM None
Homo sapiens HOP-62 GI50 5.152 nM None
Homo sapiens HOP-92 GI50 6.124 nM None
Homo sapiens Hs-578T GI50 8.79 nM None
Homo sapiens HT-29 GI50 5.0 nM None
Homo sapiens IGROV-1 GI50 11.35 nM None
Homo sapiens KM12 GI50 5.0 nM None
Homo sapiens LOX IMVI GI50 5.0 nM None
Homo sapiens M14 GI50 5.0 nM None
Homo sapiens Malme-3M GI50 5.0 nM None
Homo sapiens MCF7 GI50 5.224 nM None
Homo sapiens MDA-MB-231 GI50 5.0 nM None
Homo sapiens MDA-MB-435 GI50 10.52 nM None
Homo sapiens MDA-N GI50 5.0 nM None
Homo sapiens MOLT-4 GI50 16.29 nM None
Homo sapiens NCI/ADR-RES GI50 6.561 nM None
Homo sapiens NCI-H226 GI50 5.0 nM None
Homo sapiens NCI-H23 GI50 11.02 nM None
Homo sapiens NCI-H322M GI50 8.831 nM None
Homo sapiens NCI-H460 GI50 5.0 nM None
Homo sapiens NCI-H522 GI50 5.0 nM None
Homo sapiens OVCAR-3 GI50 5.0 nM None
Homo sapiens OVCAR-4 GI50 26.73 nM None
Homo sapiens OVCAR-5 GI50 10.28 nM None
Homo sapiens OVCAR-8 GI50 5.0 nM None
Homo sapiens PC-3 GI50 5.0 nM None
Homo sapiens RPMI-8226 GI50 7.834 nM None
Homo sapiens RXF 393 GI50 5.0 nM None
Homo sapiens SF-268 GI50 23.33 nM None
Homo sapiens SF-295 GI50 5.0 nM None
Homo sapiens SF-539 GI50 5.0 nM None
Homo sapiens SK-MEL-28 GI50 5.875 nM None
Homo sapiens SK-MEL-5 GI50 5.0 nM None
Homo sapiens SK-OV-3 GI50 5.0 nM None
Homo sapiens SN12C GI50 5.0 nM None
Homo sapiens SNB-19 GI50 16.83 nM None
Homo sapiens SNB-75 GI50 5.0 nM None
Homo sapiens SR GI50 7.362 nM None
Homo sapiens SW-620 GI50 5.0 nM None
Homo sapiens T47D GI50 21.88 nM None
Homo sapiens TK-10 GI50 5.42 nM None
Homo sapiens U-251 GI50 5.0 nM None
Homo sapiens UACC-257 GI50 10.35 nM None
Homo sapiens UACC-62 GI50 6.653 nM None
Homo sapiens UO-31 GI50 7.691 nM None

Metabolism Information