17-Ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-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 | 7a3e008c-8c2b-49cf-8559-b5e90d8e516c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-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/C44H43N13O13S/c1-10-23-42-53-26(14-69-42)35(62)46-17(3)34(61)57-31(44(8,9)67)39(66)49-19(5)41-56-29(21(7)70-41)38(65)47-16(2)33(60)48-18(4)40-52-25(13-68-40)30-22(11-12-24(50-30)32(45)59)43-54-27(15-71-43)36(63)55-28(20(6)58)37(64)51-23/h10-15,20,28,31,58,67H,2-5H2,1,6-9H3,(H2,45,59)(H,46,62)(H,47,65)(H,48,60)(H,49,66)(H,51,64)(H,55,63)(H,57,61) |
| InChI Key | RQDWIFYLACNRHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H43N13O13S |
| Molecular Weight | 994.00 g/mol |
| Exact Mass | 993.28239965 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-Ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-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/2023/11/5b3a0000-8409-11ee-b55f-c9ce2c849d83.jpg "2D Structure of 17-Ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-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 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5146 | 51.46% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | + | 0.7828 | 78.28% |
| CYP3A4 substrate | + | 0.7192 | 71.92% |
| 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 | + | 0.7781 | 77.81% |
| 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 | - | 0.3898 | 38.98% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.7658 | 76.58% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.6323 | 63.23% |
| Aromatase binding | + | 0.7037 | 70.37% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.6849 | 68.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 97.22% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.88% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.27% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.16% | 97.53% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.62% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.06% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 92.42% | 80.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.81% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.27% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.87% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.47% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.02% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.85% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.93% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.73% | 83.10% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.14% | 83.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.60% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.26% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.04% | 92.98% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.90% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.54% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.49% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.23% | 85.11% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.84% | 98.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.53% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.01% | 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.
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| There are no matching plants. |
| PubChem | 162814436 |
| LOTUS | LTS0040391 |
| wikiData | Q104196846 |