(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
| Internal ID | 59060760-c38b-4912-9190-d5cc1981fbbe |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CCC(C)CC1C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)NC(=C)C(=O)NC(C(=O)N1)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C)CCCN=C(N)N)C(=O)O |
| SMILES (Isomeric) | CCC(C)C[C@H]1C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)NC(=C)C(=O)N[C@@H](C(=O)N1)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C)CCCN=C(N)N)C(=O)O |
| InChI | InChI=1S/C49H72N10O13/c1-9-26(2)23-37-46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(18-17-27(3)22-28(4)39(72-32(8)60)24-33-14-11-10-12-15-33)29(5)42(63)57-36(47(68)69)19-20-40(61)53-30(6)43(64)54-31(7)44(65)58-37/h10-12,14-15,17-18,22,26,28-29,31,34-39H,6,9,13,16,19-21,23-25H2,1-5,7-8H3,(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,63)(H,58,65)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-22+/t26?,28-,29-,31+,34-,35-,36+,37-,38+,39-/m0/s1 |
| InChI Key | DYVNDYGAKNUGLZ-ASGGTVGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H72N10O13 |
| Molecular Weight | 1009.20 g/mol |
| Exact Mass | 1008.52803239 g/mol |
| Topological Polar Surface Area (TPSA) | 369.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0a1ab240-85e5-11ee-966a-3352ee03c4f3.jpg "2D Structure of (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7919 | 79.19% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7194 | 71.94% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8105 | 81.05% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein substrate | + | 0.8480 | 84.80% |
| CYP3A4 substrate | + | 0.7351 | 73.51% |
| CYP2C9 substrate | - | 0.6215 | 62.15% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.7171 | 71.71% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.7778 | 77.78% |
| CYP2C8 inhibition | + | 0.8041 | 80.41% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6108 | 61.08% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7185 | 71.85% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5183 | 51.83% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5336 | 53.36% |
| Acute Oral Toxicity (c) | III | 0.4263 | 42.63% |
| Estrogen receptor binding | + | 0.7646 | 76.46% |
| Androgen receptor binding | + | 0.7308 | 73.08% |
| Thyroid receptor binding | + | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | + | 0.6032 | 60.32% |
| Aromatase binding | + | 0.6793 | 67.93% |
| PPAR gamma | + | 0.7810 | 78.10% |
| Honey bee toxicity | - | 0.6650 | 66.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9291 | 92.91% |
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 | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.49% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.66% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.31% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.87% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.66% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.42% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.87% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.85% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.67% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.53% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.71% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.11% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.00% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.46% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.17% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.37% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.33% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.22% | 90.08% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.20% | 98.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.06% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.78% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.58% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.16% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.62% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.42% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185264 |
| LOTUS | LTS0244858 |
| wikiData | Q105104664 |