2-[25-[Carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-(12-methyltridecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
| Internal ID | 7d7bc921-1f94-49c8-ad6e-0a563a081c1d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[25-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-(12-methyltridecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCC1CC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCC(C4C(=O)NC(C(=O)O1)C(C(=O)O)O)O)CO)C(C(=O)O)O)CCCN=C(N)N)C(C)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCC1CC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCC(C4C(=O)NC(C(=O)O1)C(C(=O)O)O)O)CO)C(C(=O)O)O)CCCN=C(N)N)C(C)O |
| InChI | InChI=1S/C53H87N11O19/c1-28(2)16-11-9-7-5-4-6-8-10-12-17-30-26-36(68)59-37(29(3)66)49(77)63-24-15-20-34(63)48(76)62-23-14-19-33(62)44(72)57-31(18-13-22-56-53(54)55)43(71)60-38(41(69)50(78)79)45(73)58-32(27-65)47(75)64-25-21-35(67)40(64)46(74)61-39(52(82)83-30)42(70)51(80)81/h28-35,37-42,65-67,69-70H,4-27H2,1-3H3,(H,57,72)(H,58,73)(H,59,68)(H,60,71)(H,61,74)(H,78,79)(H,80,81)(H4,54,55,56) |
| InChI Key | WMDXQOHHZMAZFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H87N11O19 |
| Molecular Weight | 1182.30 g/mol |
| Exact Mass | 1181.61796959 g/mol |
| Topological Polar Surface Area (TPSA) | 473.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -4.07 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 2-[25-[Carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-(12-methyltridecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9fbd40c0-862b-11ee-80bc-73b5369e5f65.jpg "2D Structure of 2-[25-[Carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-(12-methyltridecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid")
| 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 | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9300 | 93.00% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8529 | 85.29% |
| CYP3A4 substrate | + | 0.7196 | 71.96% |
| 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 | + | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | - | 0.9951 | 99.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5610 | 56.10% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3833 | 38.33% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.5862 | 58.62% |
| Estrogen receptor binding | + | 0.7570 | 75.70% |
| Androgen receptor binding | + | 0.7130 | 71.30% |
| Thyroid receptor binding | + | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.6073 | 60.73% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6837 | 68.37% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.47% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.87% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.31% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.05% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.84% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.76% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.38% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.05% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.27% | 92.97% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 91.26% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.12% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.24% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.18% | 93.56% |
| CHEMBL204 | P00734 | Thrombin | 90.04% | 96.01% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.41% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.47% | 96.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.89% | 96.61% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.82% | 94.66% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.04% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.57% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.51% | 93.03% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 84.83% | 98.77% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.71% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.52% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.27% | 88.56% |
| CHEMBL1801 | P00747 | Plasminogen | 84.07% | 92.44% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.89% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.29% | 93.18% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.23% | 96.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.83% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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 | 72951673 |
| LOTUS | LTS0173570 |
| wikiData | Q104200396 |