CID 73093108
| Internal ID | 8b3ff278-947c-4a12-9ee1-90889367e255 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[28-[carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(10-methylundecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H81N11O19/c1-24(2)14-10-8-6-5-7-9-11-15-27-22-32(64)56-33(26(4)62)41(69)53-25(3)44(72)59-20-13-17-30(59)40(68)54-28(16-12-19-52-49(50)51)39(67)57-34(37(65)46(74)75)42(70)55-29(23-61)45(73)60-21-18-31(63)36(60)43(71)58-35(48(78)79-27)38(66)47(76)77/h24-31,33-38,61-63,65-66H,5-23H2,1-4H3,(H,53,69)(H,54,68)(H,55,70)(H,56,64)(H,57,67)(H,58,71)(H,74,75)(H,76,77)(H4,50,51,52) |
| InChI Key | HTDCQJNTABOIAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H81N11O19 |
| Molecular Weight | 1128.20 g/mol |
| Exact Mass | 1127.57101940 g/mol |
| Topological Polar Surface Area (TPSA) | 482.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -5.33 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5187 | 51.87% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.8654 | 86.54% |
| CYP3A4 substrate | + | 0.7239 | 72.39% |
| CYP2C9 substrate | - | 0.6038 | 60.38% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9486 | 94.86% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.9027 | 90.27% |
| CYP2C8 inhibition | + | 0.6577 | 65.77% |
| CYP inhibitory promiscuity | - | 0.9951 | 99.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5610 | 56.10% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3802 | 38.02% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.5862 | 58.62% |
| Estrogen receptor binding | + | 0.7537 | 75.37% |
| Androgen receptor binding | + | 0.7023 | 70.23% |
| Thyroid receptor binding | + | 0.5725 | 57.25% |
| Glucocorticoid receptor binding | + | 0.6200 | 62.00% |
| Aromatase binding | + | 0.6668 | 66.68% |
| PPAR gamma | + | 0.7355 | 73.55% |
| Honey bee toxicity | - | 0.7641 | 76.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6569 | 65.69% |
| Fish aquatic toxicity | - | 0.5819 | 58.19% |
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 | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.18% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.63% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.88% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.68% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.54% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.05% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.49% | 82.38% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.90% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.44% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.40% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.99% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.48% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.55% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.53% | 96.47% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 89.30% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.14% | 92.97% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.01% | 94.66% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.75% | 92.88% |
| CHEMBL204 | P00734 | Thrombin | 86.16% | 96.01% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.09% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.33% | 96.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.20% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.26% | 93.18% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.74% | 96.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.59% | 96.61% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.26% | 93.31% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.10% | 98.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.66% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.62% | 96.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.11% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.42% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.30% | 93.04% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.11% | 98.33% |
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 | 73093108 |
| LOTUS | LTS0096069 |
| wikiData | Q75062465 |