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name Structure Reference Source Properties Activities Metabolism

(1R,3S,5S,6S,7R)-6-hydroxy-8-methyl-7-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3,4,5-trimethoxybenzoate

AlkaPlorer ID: AK484003

Synonym: None

IUPAC Name: [6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate

Structure

SMILES: COC1=CC(/C=C/C(=O)OC2C(O)C3CC(OC(=O)C4=CC(OC)=C(OC)C(OC)=C4)CC2N3C)=CC(OC)=C1OC

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InChI: InChI=1S/C30H37NO11/c1-31-19-14-18(41-30(34)17-12-23(37-4)29(40-7)24(13-17)38-5)15-20(31)27(26(19)33)42-25(32)9-8-16-10-21(35-2)28(39-6)22(11-16)36-3/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+

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InChIKey: OWTUMFZGWWGYGZ-CMDGGOBGSA-N

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Properties Information

Molecule Weight: 587.6220000000003

TPSA？: 131.45000000000002

MolLogP？: 2.7261000000000006

Number of H-Donors: 1

Number of H-Acceptors: 12

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 18450.15 nM None
Homo sapiens A498 GI50 8035.26 nM None
Homo sapiens A549 GI50 50003.45 nM None
Homo sapiens ACHN GI50 21928.05 nM None
Homo sapiens BT-549 GI50 50003.45 nM None
Homo sapiens CAKI-1 GI50 26977.39 nM None
Homo sapiens CCRF-CEM GI50 17947.34 nM None
Homo sapiens COLO 205 GI50 12302.69 nM None
Homo sapiens DU-145 GI50 50003.45 nM None
Homo sapiens EKVX GI50 50003.45 nM None
Homo sapiens HCC 2998 GI50 15031.42 nM None
Homo sapiens HCT-116 GI50 20653.8 nM None
Homo sapiens HCT-15 GI50 28119.01 nM None
Homo sapiens HOP-62 GI50 26424.09 nM None
Homo sapiens HOP-92 GI50 9772.37 nM None
Homo sapiens HT-29 GI50 14190.58 nM None
Homo sapiens IGROV-1 GI50 429.54 nM None
Homo sapiens K562 GI50 50003.45 nM None
Homo sapiens KB-V1 GI 75.0 % 10.1016/j.ejmech.2017.06.047
Homo sapiens KB-V1 GI 77.7 % 10.1016/j.ejmech.2017.06.047
Homo sapiens KM12 GI50 25292.98 nM None
Homo sapiens LOX IMVI GI50 15310.87 nM None
Homo sapiens M14 GI50 50003.45 nM None
Homo sapiens MCF7 GI50 22961.49 nM None
Homo sapiens MDA-MB-231 GI50 16106.46 nM None
Homo sapiens MDA-MB-435 GI50 23550.49 nM None
Homo sapiens MDA-N GI50 36391.5 nM None
Homo sapiens MOLT-4 GI50 46025.66 nM None
Homo sapiens NCI/ADR-RES GI50 13677.29 nM None
Homo sapiens NCI-H226 GI50 12133.89 nM None
Homo sapiens NCI-H23 GI50 50003.45 nM None
Homo sapiens NCI-H322M GI50 50003.45 nM None
Homo sapiens NCI-H460 GI50 21777.1 nM None
Homo sapiens NCI-H522 GI50 19543.39 nM None
Homo sapiens OVCAR-3 GI50 8016.78 nM None
Homo sapiens OVCAR-4 GI50 50003.45 nM None
Homo sapiens OVCAR-5 GI50 50003.45 nM None
Homo sapiens OVCAR-8 GI50 12473.84 nM None
Homo sapiens PC-3 GI50 35645.11 nM None
Homo sapiens RPMI-8226 GI50 33036.95 nM None
Homo sapiens RXF 393 GI50 15885.47 nM None
Homo sapiens SF-268 GI50 50003.45 nM None
Homo sapiens SF-295 GI50 23442.29 nM None
Homo sapiens SF-539 GI50 21379.62 nM None
Homo sapiens SK-MEL-2 GI50 47097.73 nM None
Homo sapiens SK-MEL-5 GI50 16481.62 nM None
Homo sapiens SK-OV-3 GI50 21777.1 nM None
Homo sapiens SN12C GI50 9885.53 nM None
Homo sapiens SNB-19 GI50 12852.87 nM None
Homo sapiens SNB-75 GI50 8729.71 nM None
Homo sapiens SR GI50 10115.79 nM None
Homo sapiens SW-620 GI50 15958.79 nM None
Homo sapiens T47D GI50 14521.12 nM None
Homo sapiens TK-10 GI50 50003.45 nM None
Homo sapiens U-251 GI50 40457.59 nM None
Homo sapiens UACC-257 GI50 50003.45 nM None
Homo sapiens UACC-62 GI50 50003.45 nM None
Homo sapiens UO-31 GI50 10447.2 nM None
None Unchecked GI 75.0 % 10.1016/j.ejmech.2017.06.047
None Unchecked IC50 20.0 nM 10.1016/j.ejmech.2017.06.047
None Unchecked IC50 360.0 nM 10.1016/j.ejmech.2017.06.047
None Unchecked IC50 610.0 nM 10.1016/j.ejmech.2017.06.047
None Unchecked Ki 7300.0 nM 10.1016/j.ejmech.2017.06.047

Metabolism Information