6-[1-[(11E)-51-[4-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-31-yl]ethoxy]-6-oxohexanoic acid
| Internal ID | eeab67b9-930f-4e8e-b585-5e57d43755aa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 6-[1-[(11E)-51-[4-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-31-yl]ethoxy]-6-oxohexanoic acid |
| SMILES (Canonical) | CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)OC(=O)CCCCC(=O)O)C)C(C)(C(C)O)O |
| SMILES (Isomeric) | C/C=C/1\C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)OC(=O)CCCCC(=O)O)C)C(C)(C(C)O)O |
| InChI | InChI=1S/C77H89N19O21S5/c1-14-41-70-89-48(26-118-70)67(111)95-58(76(13,115)38(12)98)73-91-47(27-121-73)65(109)94-54-37(11)117-74(114)44-23-40(36(10)116-51(101)18-16-15-17-50(99)100)39-19-20-42(56(102)55(39)85-44)84-52(29(2)3)68(112)83-33(7)62(106)80-31(5)61(105)81-34(8)63(107)96-77(75-92-49(28-122-75)66(110)93-53(35(9)97)69(113)87-41)22-21-43(86-57(77)45-24-120-72(54)88-45)71-90-46(25-119-71)64(108)82-32(6)60(104)79-30(4)59(78)103/h14,19-20,23-25,27-29,34-38,42,48,52-54,56-58,84,97-98,102,115H,4-7,15-18,21-22,26H2,1-3,8-13H3,(H2,78,103)(H,79,104)(H,80,106)(H,81,105)(H,82,108)(H,83,112)(H,87,113)(H,93,110)(H,94,109)(H,95,111)(H,96,107)(H,99,100)/b41-14+ |
| InChI Key | DZHPNBVNDWMWHY-GKNFWFERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C77H89N19O21S5 |
| Molecular Weight | 1777.00 g/mol |
| Exact Mass | 1775.5083968 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 6-[1-[(11E)-51-[4-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-31-yl]ethoxy]-6-oxohexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d4aa6330-85af-11ee-b79e-91fd58bb6865.jpg "2D Structure of 6-[1-[(11E)-51-[4-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-31-yl]ethoxy]-6-oxohexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5327 | 53.27% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5723 | 57.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7983 | 79.83% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.8561 | 85.61% |
| BSEP inhibitior | + | 0.9687 | 96.87% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8661 | 86.61% |
| CYP3A4 substrate | + | 0.7649 | 76.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.7213 | 72.13% |
| CYP2C9 inhibition | - | 0.8039 | 80.39% |
| CYP2C19 inhibition | - | 0.7390 | 73.90% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8029 | 80.29% |
| CYP2C8 inhibition | + | 0.8773 | 87.73% |
| CYP inhibitory promiscuity | - | 0.5431 | 54.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5248 | 52.48% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7076 | 70.76% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5715 | 57.15% |
| skin sensitisation | - | 0.8191 | 81.91% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8802 | 88.02% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | - | 0.6425 | 64.25% |
| Androgen receptor binding | + | 0.8262 | 82.62% |
| Thyroid receptor binding | + | 0.8263 | 82.63% |
| Glucocorticoid receptor binding | + | 0.8762 | 87.62% |
| Aromatase binding | + | 0.8252 | 82.52% |
| PPAR gamma | + | 0.8101 | 81.01% |
| Honey bee toxicity | - | 0.5946 | 59.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9692 | 96.92% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.65% | 89.63% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 98.36% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.66% | 98.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.11% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.16% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.12% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.00% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.74% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.87% | 93.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.76% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.67% | 90.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.35% | 95.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.27% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.55% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.42% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.31% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.23% | 96.90% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.33% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.94% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.65% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.09% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.62% | 94.97% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.33% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.68% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.59% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.57% | 92.29% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.57% | 88.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.20% | 97.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.89% | 80.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.33% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.45% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.28% | 89.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.83% | 97.53% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.70% | 95.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.35% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.16% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.02% | 92.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.02% | 87.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.78% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.76% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.58% | 97.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.35% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.06% | 94.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.05% | 93.04% |
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.
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| There are no matching plants. |
| PubChem | 16132070 |
| LOTUS | LTS0170428 |
| wikiData | Q105104682 |