2-[[(17E)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-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),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]-N-(3-hydroxy-3-iminoprop-1-en-2-yl)prop-2-enimidic acid
| Internal ID | 2b66707f-90e3-4776-ade0-c331bf51b739 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[(17E)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-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),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]-N-(3-hydroxy-3-iminoprop-1-en-2-yl)prop-2-enimidic acid |
| SMILES (Canonical) | CC=C1C2=NC(=CO2)C(=NC(=C)C(=NC(C(=NC(=C)C3=NC(=C(O3)C)C(=NC(=C)C(=NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=NC(=C)C(=N)O)O)C6=NC(=CS6)C(=NC(C(=N1)O)C(C)O)O)O)O)O)C(C)(C)O)O)O |
| SMILES (Isomeric) | C/C=C/1\C2=NC(=CO2)C(=NC(=C)C(=NC(C(=NC(=C)C3=NC(=C(O3)C)C(=NC(=C)C(=NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=NC(=C)C(=N)O)O)C6=NC(=CS6)C(=NC(C(=N1)O)C(C)O)O)O)O)O)C(C)(C)O)O)O |
| InChI | InChI=1S/C50H49N15O15S/c1-12-27-48-61-30(16-79-48)41(72)54-21(5)39(70)65-35(50(10,11)77)45(76)57-23(7)47-64-33(25(9)80-47)44(75)55-20(4)38(69)56-22(6)46-60-29(15-78-46)34-26(49-62-31(17-81-49)42(73)63-32(24(8)66)43(74)59-27)13-14-28(58-34)40(71)53-19(3)37(68)52-18(2)36(51)67/h12-17,24,32,35,66,77H,2-7H2,1,8-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,75)(H,56,69)(H,57,76)(H,59,74)(H,63,73)(H,65,70)/b27-12+ |
| InChI Key | JNUIXQXFKIJDIV-KKMKTNMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H49N15O15S |
| Molecular Weight | 1132.10 g/mol |
| Exact Mass | 1131.32532709 g/mol |
| Topological Polar Surface Area (TPSA) | 507.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 6.77 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[[(17E)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-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),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]-N-(3-hydroxy-3-iminoprop-1-en-2-yl)prop-2-enimidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9db6da60-85b9-11ee-bd18-a9e7f351d3a8.jpg "2D Structure of 2-[[(17E)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-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),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]-N-(3-hydroxy-3-iminoprop-1-en-2-yl)prop-2-enimidic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7071 | 70.71% |
| Caco-2 | - | 0.8549 | 85.49% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4711 | 47.11% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9482 | 94.82% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8032 | 80.32% |
| CYP3A4 substrate | + | 0.7370 | 73.70% |
| CYP2C9 substrate | - | 0.6080 | 60.80% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.7774 | 77.74% |
| CYP2C9 inhibition | - | 0.6482 | 64.82% |
| CYP2C19 inhibition | - | 0.5952 | 59.52% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.6329 | 63.29% |
| CYP2C8 inhibition | + | 0.8641 | 86.41% |
| CYP inhibitory promiscuity | - | 0.6110 | 61.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8425 | 84.25% |
| Carcinogenicity (trinary) | Non-required | 0.6377 | 63.77% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6602 | 66.02% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8040 | 80.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6675 | 66.75% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.6653 | 66.53% |
| Androgen receptor binding | + | 0.7665 | 76.65% |
| Thyroid receptor binding | + | 0.6972 | 69.72% |
| Glucocorticoid receptor binding | + | 0.7312 | 73.12% |
| Aromatase binding | + | 0.7295 | 72.95% |
| PPAR gamma | + | 0.7779 | 77.79% |
| Honey bee toxicity | - | 0.6291 | 62.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9289 | 92.89% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 99.08% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.46% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.23% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.46% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.57% | 83.57% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.45% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.89% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.30% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.96% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.78% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.89% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.79% | 93.03% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.42% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.44% | 96.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.16% | 93.04% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.10% | 82.05% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.99% | 92.26% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.59% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.21% | 96.47% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.14% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136830340 |
| LOTUS | LTS0114260 |
| wikiData | Q105132131 |