2-[2-[[2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
| Internal ID | 74e6e829-58b1-4096-ac72-2bc787ce97cd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[2-[[2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=S)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=S)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)/C(=C\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C)C |
| InChI | InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+ |
| InChI Key | IJQDLXUGOSXXAL-DVRIZHICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H84N18O18S6 |
| Molecular Weight | 1682.00 g/mol |
| Exact Mass | 1680.4535249 g/mol |
| Topological Polar Surface Area (TPSA) | 710.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ab23d270-85fc-11ee-a68d-c1860817483f.jpg "2D Structure of 2-[2-[[2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5839 | 58.39% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4441 | 44.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7982 | 79.82% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9046 | 90.46% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9553 | 95.53% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8646 | 86.46% |
| CYP3A4 substrate | + | 0.7639 | 76.39% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.6588 | 65.88% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.8195 | 81.95% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.8501 | 85.01% |
| CYP2C8 inhibition | + | 0.8745 | 87.45% |
| CYP inhibitory promiscuity | + | 0.6360 | 63.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7543 | 75.43% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7066 | 70.66% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.8147 | 81.47% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9308 | 93.08% |
| Acute Oral Toxicity (c) | III | 0.5768 | 57.68% |
| Estrogen receptor binding | - | 0.5859 | 58.59% |
| Androgen receptor binding | + | 0.8523 | 85.23% |
| Thyroid receptor binding | + | 0.8367 | 83.67% |
| Glucocorticoid receptor binding | + | 0.8878 | 88.78% |
| Aromatase binding | + | 0.8178 | 81.78% |
| PPAR gamma | + | 0.8554 | 85.54% |
| Honey bee toxicity | - | 0.5993 | 59.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.71% | 97.25% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.87% | 87.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.84% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.15% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.78% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.76% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.70% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.53% | 95.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.98% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.18% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.12% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.16% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.16% | 96.47% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.05% | 81.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.91% | 96.90% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.53% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.78% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.73% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.38% | 92.88% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.76% | 99.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.64% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.33% | 89.34% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.05% | 89.92% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.91% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.66% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.50% | 98.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.96% | 96.21% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.40% | 80.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.93% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.85% | 95.17% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.79% | 94.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.57% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.07% | 95.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.01% | 92.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
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 | 139589212 |
| LOTUS | LTS0095175 |
| wikiData | Q105114063 |