(D-Asp3,ADMAdda5)MC-HtyR
| Internal ID | 80512fe0-cf72-48b9-a333-5a25c0e1881f |
| 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]-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1 |
| InChI Key | NHGHJQQZDIDSCY-SNWASLKVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C53H72N10O14 |
| Molecular Weight | 1073.20 g/mol |
| Exact Mass | 1072.52294701 g/mol |
| Topological Polar Surface Area (TPSA) | 380.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| (D-Asp3,ADMAdda5)MC-HtyR |
| (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]-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (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)-8-(2-(4-hydroxyphenyl)ethyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (5R,8S,11R,15S,18S,19S,22R)-18-((3E,5S,6S)-6-(Acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-(2-(4-hydroxyphenyl)ethyl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| (5R,8S,11R,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(Acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[2-(4-hydroxyphenyl)ethyl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| RefChem:69923 |
| CHEBI:220662 |
| DTXSID501046880 |
| NS00114638 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5776 | 57.76% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8015 | 80.15% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.8800 | 88.00% |
| CYP3A4 substrate | + | 0.7469 | 74.69% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7276 | 72.76% |
| CYP2C9 inhibition | - | 0.7107 | 71.07% |
| CYP2C19 inhibition | - | 0.7055 | 70.55% |
| CYP2D6 inhibition | - | 0.8727 | 87.27% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | + | 0.8188 | 81.88% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7111 | 71.11% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5764 | 57.64% |
| skin sensitisation | - | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7527 | 75.27% |
| Acute Oral Toxicity (c) | I | 0.4668 | 46.68% |
| Estrogen receptor binding | + | 0.7098 | 70.98% |
| Androgen receptor binding | + | 0.7739 | 77.39% |
| Thyroid receptor binding | + | 0.6623 | 66.23% |
| Glucocorticoid receptor binding | + | 0.6795 | 67.95% |
| Aromatase binding | + | 0.6894 | 68.94% |
| PPAR gamma | + | 0.7868 | 78.68% |
| Honey bee toxicity | - | 0.6572 | 65.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9391 | 93.91% |
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 | 99.92% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.59% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.43% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.85% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.71% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.54% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.31% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.30% | 93.67% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.91% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.38% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.21% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.51% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.84% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.58% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.80% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.87% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.54% | 93.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.24% | 95.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.16% | 82.69% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.85% | 90.20% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.34% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.89% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.34% | 100.00% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 80.25% | 99.52% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.02% | 94.62% |
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compound!
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| PubChem | 146684700 |
| LOTUS | LTS0158076 |
| wikiData | Q105179370 |