2-[15-[[6-amino-2-[[2-[[2-[[2-[[[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-23-(carboxymethyl)-5,8,22,25-tetrahydroxy-20-[C-hydroxy-N-[1-hydroxy-1-[1-hydroxy-1-[2-hydroxy-2-[1-hydroxy-1-(1-hydroxy-1-imino-4-methylsulfanylbutan-2-yl)imino-4-methylpentan-2-yl]iminoethyl]imino-3-methylbutan-2-yl]imino-3-phenylpropan-2-yl]carbonimidoyl]-2,14-dioxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosa-4,7,21,24-tetraen-6-yl]acetic acid
| Internal ID | 86ea17d5-4b0e-49fb-b519-9157a22d05b9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[15-[[6-amino-2-[[2-[[2-[[2-[[[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-23-(carboxymethyl)-5,8,22,25-tetrahydroxy-20-[C-hydroxy-N-[1-hydroxy-1-[1-hydroxy-1-[2-hydroxy-2-[1-hydroxy-1-(1-hydroxy-1-imino-4-methylsulfanylbutan-2-yl)imino-4-methylpentan-2-yl]iminoethyl]imino-3-methylbutan-2-yl]imino-3-phenylpropan-2-yl]carbonimidoyl]-2,14-dioxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosa-4,7,21,24-tetraen-6-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C77H119N21O26S3/c1-38(2)26-44(65(112)85-42(62(81)109)20-25-125-5)84-57(103)31-82-75(122)61(39(3)4)95-68(115)45(27-40-14-7-6-8-15-40)87-71(118)51-36-126-127-37-52(77(124)98-24-13-19-55(98)73(120)89-47(29-59(105)106)63(110)83-32-58(104)96-22-11-17-53(96)72(119)90-48(30-60(107)108)67(114)93-51)94-64(111)43(16-9-10-21-78)86-69(116)49(34-100)91-66(113)46(28-56(80)102)88-70(117)50(35-101)92-74(121)54-18-12-23-97(54)76(123)41(79)33-99/h6-8,14-15,38-39,41-55,61,99-101H,9-13,16-37,78-79H2,1-5H3,(H2,80,102)(H2,81,109)(H,82,122)(H,83,110)(H,84,103)(H,85,112)(H,86,116)(H,87,118)(H,88,117)(H,89,120)(H,90,119)(H,91,113)(H,92,121)(H,93,114)(H,94,111)(H,95,115)(H,105,106)(H,107,108) |
| InChI Key | BIVHHUZLTJIRQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C77H119N21O26S3 |
| Molecular Weight | 1851.10 g/mol |
| Exact Mass | 1849.7797265 g/mol |
| Topological Polar Surface Area (TPSA) | 869.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 43 |
| There are no found synonyms. |
![2D Structure of 2-[15-[[6-amino-2-[[2-[[2-[[2-[[[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-23-(carboxymethyl)-5,8,22,25-tetrahydroxy-20-[C-hydroxy-N-[1-hydroxy-1-[1-hydroxy-1-[2-hydroxy-2-[1-hydroxy-1-(1-hydroxy-1-imino-4-methylsulfanylbutan-2-yl)imino-4-methylpentan-2-yl]iminoethyl]imino-3-methylbutan-2-yl]imino-3-phenylpropan-2-yl]carbonimidoyl]-2,14-dioxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosa-4,7,21,24-tetraen-6-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3f0a530-8248-11ee-8a7b-6d67e57f3686.jpg "2D Structure of 2-[15-[[6-amino-2-[[2-[[2-[[2-[[[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-23-(carboxymethyl)-5,8,22,25-tetrahydroxy-20-[C-hydroxy-N-[1-hydroxy-1-[1-hydroxy-1-[2-hydroxy-2-[1-hydroxy-1-(1-hydroxy-1-imino-4-methylsulfanylbutan-2-yl)imino-4-methylpentan-2-yl]iminoethyl]imino-3-methylbutan-2-yl]imino-3-phenylpropan-2-yl]carbonimidoyl]-2,14-dioxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosa-4,7,21,24-tetraen-6-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5449 | 54.49% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4598 | 45.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8043 | 80.43% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8622 | 86.22% |
| CYP3A4 substrate | + | 0.7590 | 75.90% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | - | 0.9764 | 97.64% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | + | 0.8470 | 84.70% |
| CYP inhibitory promiscuity | - | 0.9939 | 99.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6415 | 64.15% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6883 | 68.83% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5898 | 58.98% |
| Acute Oral Toxicity (c) | III | 0.4811 | 48.11% |
| Estrogen receptor binding | - | 0.5732 | 57.32% |
| Androgen receptor binding | + | 0.7752 | 77.52% |
| Thyroid receptor binding | + | 0.8207 | 82.07% |
| Glucocorticoid receptor binding | + | 0.8417 | 84.17% |
| Aromatase binding | + | 0.8090 | 80.90% |
| PPAR gamma | + | 0.7722 | 77.22% |
| Honey bee toxicity | - | 0.6296 | 62.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8958 | 89.58% |
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 | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.55% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.63% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.72% | 90.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.46% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.03% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.62% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.84% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.64% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.21% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.11% | 99.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.91% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.59% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.74% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.45% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.31% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.47% | 94.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.31% | 93.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.22% | 94.66% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.48% | 99.15% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.61% | 96.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.24% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.14% | 90.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.93% | 82.38% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.05% | 94.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.73% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.15% | 97.86% |
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 | 139270268 |
| LOTUS | LTS0104565 |
| wikiData | Q104936823 |