(17E)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide
| Internal ID | 0a92a011-e511-478d-be86-e50222a51b19 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (17E)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H45N13O13S/c1-11-24-43-57-30(22(8)71-43)39(66)48-17(3)35(62)58-32(45(9,10)68)40(67)50-19(5)42-56-29(21(7)70-42)38(65)47-16(2)34(61)49-18(4)41-53-26(14-69-41)31-23(12-13-25(51-31)33(46)60)44-54-27(15-72-44)36(63)55-28(20(6)59)37(64)52-24/h11-15,20,28,32,59,68H,2-5H2,1,6-10H3,(H2,46,60)(H,47,65)(H,48,66)(H,49,61)(H,50,67)(H,52,64)(H,55,63)(H,58,62)/b24-11+ |
| InChI Key | ACYFBJUVNSGWDG-BHGWPJFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H45N13O13S |
| Molecular Weight | 1008.00 g/mol |
| Exact Mass | 1007.29804971 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 3 |
| 161263-50-9 |
| HY-125411 |
| CS-0091299 |
![2D Structure of (17E)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/7aef3640-8197-11ee-822b-7fefa07d40c2.jpg "2D Structure of (17E)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7302 | 73.02% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5146 | 51.46% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8481 | 84.81% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9514 | 95.14% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | + | 0.7843 | 78.43% |
| CYP3A4 substrate | + | 0.7130 | 71.30% |
| CYP2C9 substrate | - | 0.6080 | 60.80% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.8277 | 82.77% |
| CYP2C9 inhibition | - | 0.7018 | 70.18% |
| CYP2C19 inhibition | - | 0.6886 | 68.86% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.7042 | 70.42% |
| CYP2C8 inhibition | + | 0.7725 | 77.25% |
| CYP inhibitory promiscuity | - | 0.8167 | 81.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8225 | 82.25% |
| Carcinogenicity (trinary) | Non-required | 0.6098 | 60.98% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7713 | 77.13% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3875 | 38.75% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7371 | 73.71% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.7211 | 72.11% |
| Androgen receptor binding | + | 0.7677 | 76.77% |
| Thyroid receptor binding | + | 0.6591 | 65.91% |
| Glucocorticoid receptor binding | + | 0.6317 | 63.17% |
| Aromatase binding | + | 0.6995 | 69.95% |
| PPAR gamma | + | 0.7245 | 72.45% |
| Honey bee toxicity | - | 0.6894 | 68.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9004 | 90.04% |
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 | 97.45% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.37% | 93.03% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.33% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.27% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 94.32% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.08% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.88% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 91.34% | 80.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.27% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.32% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.50% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.28% | 83.10% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.14% | 83.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.82% | 90.93% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.77% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.67% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.38% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.70% | 96.67% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.84% | 98.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.37% | 94.75% |
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 | 126456165 |
| LOTUS | LTS0223338 |
| wikiData | Q104909388 |