3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
| Internal ID | fe44adbe-47f5-46b2-b744-363aa23823f3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H61N7O13/c1-8-25(5)39(58)52-37(24(3)4)44(63)51-35(23-29-15-19-31(55)20-16-29)43(62)53-38-27(7)66-46(65)34(12-10-11-28-13-17-30(54)18-14-28)50-42(61)33(21-22-36(56)57)49-41(60)32(9-2)48-40(59)26(6)47-45(38)64/h8-9,13-20,24,26-27,33-35,37-38,54-55H,10-12,21-23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,58)(H,53,62)(H,56,57)/b25-8+,32-9-/t26-,27+,33+,34-,35-,37-,38-/m0/s1 |
| InChI Key | UEOZXYXDYDODOQ-LWSXGMMVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C46H61N7O13 |
| Molecular Weight | 920.00 g/mol |
| Exact Mass | 919.43273503 g/mol |
| Topological Polar Surface Area (TPSA) | 308.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 16 |
| CHEMBL3181799 |
| SMR001918756 |
![2D Structure of 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-val-tyr-thr1-ala-abu23-dehydro-d-glu-nvaph4-oh-1.jpg "2D Structure of 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7748 | 77.48% |
| Caco-2 | - | 0.8697 | 86.97% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7335 | 73.35% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.7773 | 77.73% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8804 | 88.04% |
| P-glycoprotein inhibitior | + | 0.7559 | 75.59% |
| P-glycoprotein substrate | + | 0.8864 | 88.64% |
| CYP3A4 substrate | + | 0.7176 | 71.76% |
| CYP2C9 substrate | + | 0.6148 | 61.48% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.5310 | 53.10% |
| CYP2C9 inhibition | - | 0.7828 | 78.28% |
| CYP2C19 inhibition | - | 0.7380 | 73.80% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | + | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.6979 | 69.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.5312 | 53.12% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3952 | 39.52% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4547 | 45.47% |
| Acute Oral Toxicity (c) | III | 0.6237 | 62.37% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.7755 | 77.55% |
| Thyroid receptor binding | + | 0.5749 | 57.49% |
| Glucocorticoid receptor binding | + | 0.5878 | 58.78% |
| Aromatase binding | + | 0.5690 | 56.90% |
| PPAR gamma | + | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.7129 | 71.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.62% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.19% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.91% | 99.35% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.10% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.73% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.87% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.81% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.56% | 90.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.70% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.27% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.24% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.57% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL3468 | P55210 | Caspase-7 | 86.80% | 95.68% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.29% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.14% | 93.10% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.65% | 85.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.38% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.14% | 89.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.00% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.31% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.16% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.95% | 92.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.74% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
| CHEMBL1944 | P08473 | Neprilysin | 80.57% | 92.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.39% | 95.50% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.29% | 97.56% |
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 | 51360488 |
| LOTUS | LTS0213883 |
| wikiData | Q105271043 |