CID 12800565
| Internal ID | 5d6e0d93-3492-4e66-9dba-e11ff04ad70a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-hydroxy-N-[(3R,6S,10S,13S,16S,22R)-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H62N8O10/c1-24(2)22-30-42(59)52-21-15-18-31(52)43(60)49(8)23-33(54)50(9)36(26(5)25(3)4)40(57)46-27(6)41(58)51(10)37(29-16-12-11-13-17-29)44(61)62-28(7)34(38(55)47-30)48-39(56)35-32(53)19-14-20-45-35/h11-14,16-17,19-20,24-28,30-31,34,36-37,53H,15,18,21-23H2,1-10H3,(H,46,57)(H,47,55)(H,48,56)/t26?,27-,28?,30+,31+,34-,36-,37-/m0/s1 |
| InChI Key | XMKLKZFSQXZUQU-VLQVVDFQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C44H62N8O10 |
| Molecular Weight | 863.00 g/mol |
| Exact Mass | 862.45889020 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5907 | 59.07% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4114 | 41.14% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8252 | 82.52% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.8023 | 80.23% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8320 | 83.20% |
| P-glycoprotein inhibitior | + | 0.7671 | 76.71% |
| P-glycoprotein substrate | + | 0.8909 | 89.09% |
| CYP3A4 substrate | + | 0.7100 | 71.00% |
| CYP2C9 substrate | + | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.9024 | 90.24% |
| CYP2C9 inhibition | - | 0.8142 | 81.42% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | - | 0.9230 | 92.30% |
| CYP2C8 inhibition | + | 0.7518 | 75.18% |
| CYP inhibitory promiscuity | - | 0.9361 | 93.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7928 | 79.28% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3599 | 35.99% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8887 | 88.87% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8023 | 80.23% |
| Acute Oral Toxicity (c) | III | 0.4910 | 49.10% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | + | 0.7290 | 72.90% |
| Aromatase binding | + | 0.6114 | 61.14% |
| PPAR gamma | + | 0.8042 | 80.42% |
| Honey bee toxicity | - | 0.7248 | 72.48% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9054 | 90.54% |
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 | 99.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.46% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.95% | 99.23% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.56% | 96.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.90% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.34% | 97.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.13% | 92.12% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.69% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.86% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.86% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.27% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.21% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.43% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.79% | 99.15% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.45% | 97.05% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.81% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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 | 12800565 |
| LOTUS | LTS0035779 |
| wikiData | Q105331174 |