Methyl (Z)-2-((1,5-dihydro-4-(3-methoxy-3-oxopropyl)-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl)-4,5,8,10a-tetrahydro-9-hydroxy-3,10a,13-trimethylpyrrolo(2,3-d)pyrrolo(2'',3'':4',5')cyclohepta(1',2':4,5)pyrrolo(1,2-a)azepine-10-propanoate
| Internal ID | 0f88641c-b140-4063-b0f6-2f0963d28860 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | methyl 3-[(5Z)-5-[[6-hydroxy-7-(3-methoxy-3-oxopropyl)-8,12,18-trimethyl-1,5,16-triazapentacyclo[11.8.0.02,11.04,8.015,19]henicosa-2,4,6,9,11,13,15(19),17-octaen-17-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoate |
| SMILES (Canonical) | CC1=C(NC2=C1CCN3C(=C2)C(=C4C3=CC5=NC(=C(C5(C=C4)C)CCC(=O)OC)O)C)C=C6C(=C(C(=O)N6)CCC(=O)OC)C |
| SMILES (Isomeric) | CC1=C(NC2=C1CCN3C(=C2)C(=C4C3=CC5=NC(=C(C5(C=C4)C)CCC(=O)OC)O)C)/C=C\6/C(=C(C(=O)N6)CCC(=O)OC)C |
| InChI | InChI=1S/C35H38N4O6/c1-18-21-12-14-39-28(16-27(21)36-25(18)15-26-19(2)23(33(42)37-26)7-9-31(40)44-5)20(3)22-11-13-35(4)24(8-10-32(41)45-6)34(43)38-30(35)17-29(22)39/h11,13,15-17,36,43H,7-10,12,14H2,1-6H3,(H,37,42)/b26-15- |
| InChI Key | NXZZPRIEUROQPR-YSMPRRRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H38N4O6 |
| Molecular Weight | 610.70 g/mol |
| Exact Mass | 610.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 95412-26-3 |
| Methyl (Z)-2-((1,5-dihydro-4-(3-methoxy-3-oxopropyl)-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl)-4,5,8,10a-tetrahydro-9-hydroxy-3,10a,13-trimethylpyrrolo(2,3-d)pyrrolo(2'',3'':4',5')cyclohepta(1',2':4,5)pyrrolo(1,2-a)azepine-10-propanoate |
| Pyrrolo(2,3-d)pyrrolo(2'',3'':4',5')cyclohepta(1',2':4,5)pyrrolo(1,2-a)azepine-10-propanoic acid, 2-((1,5-dihydro-4-(3-methoxy-3-oxopropyl)-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl)-4,5,8,10a-tetrahydro-9-hydroxy-3,10a,13-trimethyl-, methyl ester, (Z)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6295 | 62.95% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9820 | 98.20% |
| P-glycoprotein inhibitior | + | 0.8102 | 81.02% |
| P-glycoprotein substrate | + | 0.7731 | 77.31% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.5636 | 56.36% |
| CYP2C9 inhibition | - | 0.6071 | 60.71% |
| CYP2C19 inhibition | - | 0.6899 | 68.99% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | - | 0.6406 | 64.06% |
| CYP2C8 inhibition | + | 0.7514 | 75.14% |
| CYP inhibitory promiscuity | - | 0.7342 | 73.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5789 | 57.89% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7609 | 76.09% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5303 | 53.03% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5262 | 52.62% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | III | 0.5555 | 55.55% |
| Estrogen receptor binding | + | 0.7905 | 79.05% |
| Androgen receptor binding | + | 0.7066 | 70.66% |
| Thyroid receptor binding | + | 0.6771 | 67.71% |
| Glucocorticoid receptor binding | + | 0.7239 | 72.39% |
| Aromatase binding | + | 0.6681 | 66.81% |
| PPAR gamma | + | 0.7128 | 71.28% |
| Honey bee toxicity | - | 0.7175 | 71.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9238 | 92.38% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.55% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.39% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.22% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.47% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.71% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.11% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.26% | 97.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.48% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.83% | 83.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.74% | 96.90% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.55% | 80.96% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.29% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.23% | 95.71% |
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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| PubChem | 135764961 |
| LOTUS | LTS0261718 |
| wikiData | Q105187406 |