3-[38-[2-[(2-amino-3-methylpentanoyl)amino]but-2-enoylamino]-12-[2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-(1-hydroxyethyl)-72-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-propan-2-yl-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecazapentacyclo[32.15.13.55,19.58,15.252,57]tetraheptacontan-31-yl]propanoic acid
| Internal ID | a68382fe-077b-4f2d-8157-115e5c8cdd4c |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 3-[38-[2-[(2-amino-3-methylpentanoyl)amino]but-2-enoylamino]-12-[2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-(1-hydroxyethyl)-72-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-propan-2-yl-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecazapentacyclo[32.15.13.55,19.58,15.252,57]tetraheptacontan-31-yl]propanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(=CC)C(=O)NC1CSCC2C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC3CSCC4C(=O)NC(CSCC(C(=O)NC(C(=O)N4)CC5=CN=CN5)NC(=O)C(CSCC(C(=O)NC6CCSCC(C(=O)NC(C(=O)N2)C(C)O)NC6=O)NC(=O)C(NC(=O)C(=C)NC(=O)C(NC1=O)C(C)C)CC7=CNC8=CC=CC=C87)NC(=O)CNC3=O)C(=O)N9CCCC9C(=O)NCC(=O)O)CCC(=O)O)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(=CC)C(=O)NC1CSCC2C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC3CSCC4C(=O)NC(CSCC(C(=O)NC(C(=O)N4)CC5=CN=CN5)NC(=O)C(CSCC(C(=O)NC6CCSCC(C(=O)NC(C(=O)N2)C(C)O)NC6=O)NC(=O)C(NC(=O)C(=C)NC(=O)C(NC1=O)C(C)C)CC7=CNC8=CC=CC=C87)NC(=O)CNC3=O)C(=O)N9CCCC9C(=O)NCC(=O)O)CCC(=O)O)N |
| InChI | InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126) |
| InChI Key | LEODRKCPDOGTPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C90H125N27O28S5 |
| Molecular Weight | 2193.50 g/mol |
| Exact Mass | 2191.7790923 g/mol |
| Topological Polar Surface Area (TPSA) | 952.00 Ų |
| XlogP | -7.80 |
| Atomic LogP (AlogP) | -11.35 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 28 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 3-[38-[2-[(2-amino-3-methylpentanoyl)amino]but-2-enoylamino]-12-[2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-(1-hydroxyethyl)-72-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-propan-2-yl-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecazapentacyclo[32.15.13.55,19.58,15.252,57]tetraheptacontan-31-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a5e2c6b0-8557-11ee-aded-995a28a8c693.jpg "2D Structure of 3-[38-[2-[(2-amino-3-methylpentanoyl)amino]but-2-enoylamino]-12-[2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-(1-hydroxyethyl)-72-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-propan-2-yl-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecazapentacyclo[32.15.13.55,19.58,15.252,57]tetraheptacontan-31-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8661 | 86.61% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4087 | 40.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8059 | 80.59% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.8455 | 84.55% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9712 | 97.12% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8662 | 86.62% |
| CYP3A4 substrate | + | 0.7597 | 75.97% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8470 | 84.70% |
| CYP3A4 inhibition | - | 0.8041 | 80.41% |
| CYP2C9 inhibition | - | 0.8209 | 82.09% |
| CYP2C19 inhibition | - | 0.7721 | 77.21% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.8147 | 81.47% |
| CYP2C8 inhibition | + | 0.8641 | 86.41% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5504 | 55.04% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7148 | 71.48% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8788 | 87.88% |
| Acute Oral Toxicity (c) | III | 0.5423 | 54.23% |
| Estrogen receptor binding | - | 0.6078 | 60.78% |
| Androgen receptor binding | + | 0.7228 | 72.28% |
| Thyroid receptor binding | + | 0.8384 | 83.84% |
| Glucocorticoid receptor binding | + | 0.8604 | 86.04% |
| Aromatase binding | + | 0.8383 | 83.83% |
| PPAR gamma | + | 0.7725 | 77.25% |
| Honey bee toxicity | - | 0.6197 | 61.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9503 | 95.03% |
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 | 99.84% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.79% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.67% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.20% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.92% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.74% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.17% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.56% | 88.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.45% | 92.88% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.40% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.21% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.62% | 96.31% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.02% | 83.57% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.78% | 94.66% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.60% | 88.42% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.52% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.21% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.12% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.34% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.26% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.21% | 96.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.11% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.93% | 90.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.91% | 95.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 92.41% | 94.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 92.04% | 97.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.68% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.58% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.17% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.71% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.52% | 97.14% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.02% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.18% | 94.62% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.06% | 91.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.69% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.50% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.91% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.39% | 92.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.58% | 90.20% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.50% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.35% | 96.21% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.22% | 99.18% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.09% | 94.08% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 85.04% | 91.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.03% | 97.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.02% | 97.50% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.34% | 89.92% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 84.14% | 82.50% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.06% | 80.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.85% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.80% | 91.07% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.34% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.32% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.14% | 83.10% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 83.07% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.48% | 90.71% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.97% | 95.51% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.78% | 95.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.73% | 96.00% |
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 | 163063199 |
| LOTUS | LTS0178908 |
| wikiData | Q104170875 |