Sch-212394
| Internal ID | 75f112d9-021e-4324-8490-db7804da7b70 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[12-[[2-amino-2-(3,5-dichloro-4-hydroxyphenyl)acetyl]amino]-3-chloro-15,21-bis(3,5-dichloro-4-hydroxyphenyl)-36-hydroxy-23-methyl-13,16,19,22-tetraoxo-31-oxa-8,14,17,20,23-pentazahexacyclo[30.3.1.126,30.02,7.06,10.018,34]heptatriaconta-1(36),2,4,6,9,26(37),27,29,32,34-decaene-24-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H47Cl7N8O14/c1-76-42(56(83)75-49(61(88)89)24-5-7-30(77)8-6-24)12-23-3-2-4-31(11-23)90-43-21-26-13-33(51(43)78)44-34(62)10-9-32-29(22-70-50(32)44)20-41(71-57(84)45(69)25-14-35(63)52(79)36(64)15-25)55(82)72-47(27-16-37(65)53(80)38(66)17-27)58(85)73-46(26)59(86)74-48(60(76)87)28-18-39(67)54(81)40(68)19-28/h2-11,13-19,21-22,41-42,45-49,70,77-81H,12,20,69H2,1H3,(H,71,84)(H,72,82)(H,73,85)(H,74,86)(H,75,83)(H,88,89) |
| InChI Key | YLZGPGBPVOVKMN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C61H47Cl7N8O14 |
| Molecular Weight | 1364.20 g/mol |
| Exact Mass | 1362.100192 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 9.67 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.5677 | 56.77% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8009 | 80.09% |
| OCT2 inhibitior | - | 0.9544 | 95.44% |
| BSEP inhibitior | + | 0.9777 | 97.77% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | + | 0.8436 | 84.36% |
| CYP3A4 substrate | + | 0.7488 | 74.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | - | 0.8415 | 84.15% |
| CYP2C9 inhibition | - | 0.8141 | 81.41% |
| CYP2C19 inhibition | - | 0.8003 | 80.03% |
| CYP2D6 inhibition | - | 0.8493 | 84.93% |
| CYP1A2 inhibition | - | 0.7908 | 79.08% |
| CYP2C8 inhibition | + | 0.8006 | 80.06% |
| CYP inhibitory promiscuity | - | 0.8459 | 84.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.4320 | 43.20% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3830 | 38.30% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5391 | 53.91% |
| skin sensitisation | - | 0.8728 | 87.28% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.7643 | 76.43% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.6590 | 65.90% |
| Aromatase binding | + | 0.6772 | 67.72% |
| PPAR gamma | + | 0.7571 | 75.71% |
| Honey bee toxicity | - | 0.6487 | 64.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5697 | 56.97% |
| Fish aquatic toxicity | + | 0.9400 | 94.00% |
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 | 99.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.46% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 98.85% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 97.61% | 80.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.37% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.22% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.57% | 99.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.26% | 92.29% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 94.85% | 93.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 94.55% | 85.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 94.04% | 96.39% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.53% | 95.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 93.29% | 95.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.02% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.63% | 95.89% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.96% | 96.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.46% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.24% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.18% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.41% | 88.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.16% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.15% | 93.03% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 90.04% | 95.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.85% | 85.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.61% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.28% | 95.69% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.24% | 96.61% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.18% | 97.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.39% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.06% | 82.86% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.97% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.91% | 98.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.08% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.64% | 98.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.23% | 95.34% |
| CHEMBL1293289 | P25440 | Bromodomain-containing protein 2 | 82.76% | 86.19% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.61% | 96.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.39% | 83.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.36% | 95.38% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.28% | 95.56% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 80.99% | 96.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.94% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.77% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.75% | 90.08% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.53% | 96.28% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586366 |
| LOTUS | LTS0087877 |
| wikiData | Q77505035 |