2-Ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
| Internal ID | 861b83ca-aae8-4207-b278-3896ea395e70 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid |
| SMILES (Canonical) | CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)C(C)C)C)C(=O)O |
| SMILES (Isomeric) | CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)C(C)C)C)C(=O)O |
| InChI | InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54) |
| InChI Key | GIRIHYQVGVTBIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H57N5O10 |
| Molecular Weight | 767.90 g/mol |
| Exact Mass | 767.41054303 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5745 | 57.45% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7697 | 76.97% |
| OATP2B1 inhibitior | + | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.9032 | 90.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8339 | 83.39% |
| P-glycoprotein inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein substrate | + | 0.8201 | 82.01% |
| CYP3A4 substrate | + | 0.7076 | 70.76% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.6207 | 62.07% |
| CYP2C9 inhibition | - | 0.7633 | 76.33% |
| CYP2C19 inhibition | - | 0.7646 | 76.46% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | + | 0.6821 | 68.21% |
| CYP inhibitory promiscuity | - | 0.7814 | 78.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6789 | 67.89% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8658 | 86.58% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.7789 | 77.89% |
| Androgen receptor binding | + | 0.7064 | 70.64% |
| Thyroid receptor binding | + | 0.5998 | 59.98% |
| Glucocorticoid receptor binding | + | 0.7299 | 72.99% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | + | 0.7610 | 76.10% |
| Honey bee toxicity | - | 0.7206 | 72.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7095 | 70.95% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.70% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.30% | 91.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.40% | 83.82% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.71% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.67% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.49% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.49% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.56% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.36% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.84% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.55% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.98% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.95% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.47% | 92.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.65% | 95.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.70% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.25% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139595069 |
| LOTUS | LTS0257306 |
| wikiData | Q105009170 |