H-bAla(2-OH,3-pentadecyl)-DL-xiThr-DL-Tyr(b-OH)-DL-Ser-DL-Hse-Gly-DL-Hse(1)-DL-Val-Dha-Gly-DL-Ala-bAla-(1)
| Internal ID | 58b13f50-4c97-4841-8345-0bdfdbf39490 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-amino-2-hydroxy-N-[3-hydroxy-1-[[1-hydroxy-3-[[3-hydroxy-1-[[4-hydroxy-1-[[2-[(7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-16-propan-2-yl-1-oxa-5,8,11,14,17-pentazacyclohenicos-19-yl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H98N12O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(61)51(81)60(90)71-48(37(6)75)58(88)72-49(50(80)38-21-23-39(76)24-22-38)59(89)69-43(33-74)56(86)68-41(26-29-73)54(84)64-32-45(78)67-42-27-30-91-46(79)25-28-62-52(82)35(4)65-44(77)31-63-53(83)36(5)66-57(87)47(34(2)3)70-55(42)85/h21-24,34-35,37,40-43,47-51,73-76,80-81H,5,7-20,25-33,61H2,1-4,6H3,(H,62,82)(H,63,83)(H,64,84)(H,65,77)(H,66,87)(H,67,78)(H,68,86)(H,69,89)(H,70,85)(H,71,90)(H,72,88) |
| InChI Key | FPTGUQRTQZPCCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H98N12O19 |
| Molecular Weight | 1291.50 g/mol |
| Exact Mass | 1290.70711894 g/mol |
| Topological Polar Surface Area (TPSA) | 494.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -3.26 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7063 | 70.63% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5279 | 52.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8114 | 81.14% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8679 | 86.79% |
| CYP3A4 substrate | + | 0.7416 | 74.16% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | + | 0.7123 | 71.23% |
| CYP2C9 inhibition | - | 0.8807 | 88.07% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8699 | 86.99% |
| CYP2C8 inhibition | + | 0.8199 | 81.99% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5781 | 57.81% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7129 | 71.29% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5519 | 55.19% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4609 | 46.09% |
| Acute Oral Toxicity (c) | III | 0.6686 | 66.86% |
| Estrogen receptor binding | + | 0.6338 | 63.38% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.7114 | 71.14% |
| Aromatase binding | + | 0.7245 | 72.45% |
| PPAR gamma | + | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.6961 | 69.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5088 | 50.88% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 | 99.92% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.16% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.90% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.77% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.53% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.83% | 98.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.70% | 94.66% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.40% | 95.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.20% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.90% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.74% | 97.79% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.55% | 92.97% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.08% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.80% | 89.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.71% | 88.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.63% | 89.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.66% | 88.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.53% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.93% | 95.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.79% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.60% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.38% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.07% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.59% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.58% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.38% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.31% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.52% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.38% | 98.59% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.03% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.75% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.65% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.31% | 97.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.29% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.38% | 96.90% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 86.26% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.53% | 96.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.26% | 95.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.97% | 91.81% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.83% | 91.03% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.18% | 80.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.95% | 90.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.73% | 95.83% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.59% | 97.64% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.54% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.43% | 93.18% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.30% | 96.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.89% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.84% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.62% | 85.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.36% | 85.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.93% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.65% | 95.93% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.39% | 97.63% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162816820 |
| LOTUS | LTS0121771 |
| wikiData | Q104166661 |