3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyltridecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
| Internal ID | 04304e7f-5392-462e-b4b0-51575b13bd9f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyltridecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H64N6O11/c1-7-26(2)15-13-11-9-8-10-12-14-16-37(54)49(5)34(25-51)42(58)46-27(3)40(56)45-24-38(55)50(6)39-30-18-20-36(53)32(23-30)31-21-29(17-19-35(31)52)22-33(44(60)61)48-41(57)28(4)47-43(39)59/h17-21,23,26-28,33-34,39,51-53H,7-16,22,24-25H2,1-6H3,(H,45,56)(H,46,58)(H,47,59)(H,48,57)(H,60,61) |
| InChI Key | FGXIRJIGFSBQNF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H64N6O11 |
| Molecular Weight | 853.00 g/mol |
| Exact Mass | 852.46330688 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyltridecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/65c59620-7ed7-11ee-bae9-45e38d90fb64.jpg "2D Structure of 3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyltridecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6481 | 64.81% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4627 | 46.27% |
| OATP2B1 inhibitior | - | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.8524 | 85.24% |
| CYP3A4 substrate | + | 0.7061 | 70.61% |
| CYP2C9 substrate | - | 0.5851 | 58.51% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.6380 | 63.80% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.8613 | 86.13% |
| CYP1A2 inhibition | - | 0.9247 | 92.47% |
| CYP2C8 inhibition | + | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6692 | 66.92% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5424 | 54.24% |
| skin sensitisation | - | 0.8981 | 89.81% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6209 | 62.09% |
| Acute Oral Toxicity (c) | III | 0.6499 | 64.99% |
| Estrogen receptor binding | + | 0.8437 | 84.37% |
| Androgen receptor binding | + | 0.7927 | 79.27% |
| Thyroid receptor binding | + | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | + | 0.6200 | 62.00% |
| Aromatase binding | + | 0.5325 | 53.25% |
| PPAR gamma | + | 0.7582 | 75.82% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6176 | 61.76% |
| Fish aquatic toxicity | + | 0.9147 | 91.47% |
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 | 99.94% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.25% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.03% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.76% | 96.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.51% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.18% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.66% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.19% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.43% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.72% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.68% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.18% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.32% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.30% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.72% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.33% | 94.66% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.98% | 89.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.39% | 96.90% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.01% | 93.03% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.43% | 96.37% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.29% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.96% | 98.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.85% | 92.12% |
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 | 162985684 |
| LOTUS | LTS0262689 |
| wikiData | Q104995117 |