(Gly1,D-Asp3,Dhb7)MC-LHar
| Internal ID | eaf26599-e8c4-4dea-84d5-82e417e903a7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2Z,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CC=C1C(=O)NCC(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCCN=C(N)N)C(=O)O)CC(C)C |
| SMILES (Isomeric) | C/C=C\1/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCCN=C(N)N)C(=O)O)CC(C)C |
| InChI | InChI=1S/C48H72N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8-11,14-15,17-18,23,27,29-30,33-38H,12-13,16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8-/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1 |
| InChI Key | HPNBXNCKNWSRPX-LVTGHLQPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H72N10O12 |
| Molecular Weight | 981.10 g/mol |
| Exact Mass | 980.53311777 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| (Gly1,D-Asp3,Dhb7)MC-LHar |
| (2Z,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (2Z,8S,11R,15S,18S,19S,22R)-15-(4-(diaminomethylideneamino)butyl)-2-ethylidene-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| RefChem:70102 |
| CHEBI:213919 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7564 | 75.64% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9305 | 93.05% |
| P-glycoprotein inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein substrate | + | 0.8732 | 87.32% |
| CYP3A4 substrate | + | 0.7341 | 73.41% |
| CYP2C9 substrate | - | 0.5747 | 57.47% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.9382 | 93.82% |
| CYP2C9 inhibition | - | 0.8015 | 80.15% |
| CYP2C19 inhibition | - | 0.7787 | 77.87% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.8176 | 81.76% |
| CYP2C8 inhibition | + | 0.7814 | 78.14% |
| CYP inhibitory promiscuity | - | 0.9613 | 96.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9027 | 90.27% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7539 | 75.39% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6466 | 64.66% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6980 | 69.80% |
| Acute Oral Toxicity (c) | III | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.8087 | 80.87% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.5993 | 59.93% |
| Glucocorticoid receptor binding | + | 0.6652 | 66.52% |
| Aromatase binding | + | 0.6468 | 64.68% |
| PPAR gamma | + | 0.7902 | 79.02% |
| Honey bee toxicity | - | 0.6334 | 63.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7810 | 78.10% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.64% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.72% | 92.97% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.68% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.87% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.72% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.55% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.49% | 85.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.34% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.43% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.46% | 93.67% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.33% | 89.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.22% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.42% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.67% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.17% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.14% | 97.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.86% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.11% | 96.47% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.91% | 97.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.71% | 95.72% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.35% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683800 |
| LOTUS | LTS0267043 |
| wikiData | Q105031771 |