(2S)-N-[(2S,5S,8S,11R,12S)-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
| Internal ID | 8a34ab32-f770-4de2-843c-0c687f831fc1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S)-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29?,30-,31?,34?,37+,38?,39?,40+,41+,42?,44?,45+,46+/m1/s1 |
| InChI Key | OZABBUPKYTXOSK-FAXLDAIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H76N8O15 |
| Molecular Weight | 1077.20 g/mol |
| Exact Mass | 1076.54301375 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S,5S,8S,11R,12S)-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/dd78eb40-8656-11ee-8e7e-99fd041138ec.jpg "2D Structure of (2S)-N-[(2S,5S,8S,11R,12S)-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5518 | 55.18% |
| Caco-2 | - | 0.8679 | 86.79% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3846 | 38.46% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8045 | 80.45% |
| OATP1B3 inhibitior | + | 0.9107 | 91.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8325 | 83.25% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8874 | 88.74% |
| CYP3A4 substrate | + | 0.7425 | 74.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | + | 0.5267 | 52.67% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.8490 | 84.90% |
| CYP2D6 inhibition | - | 0.8641 | 86.41% |
| CYP1A2 inhibition | - | 0.9098 | 90.98% |
| CYP2C8 inhibition | + | 0.7711 | 77.11% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5793 | 57.93% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.5882 | 58.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6482 | 64.82% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7831 | 78.31% |
| Acute Oral Toxicity (c) | III | 0.6596 | 65.96% |
| Estrogen receptor binding | + | 0.7877 | 78.77% |
| Androgen receptor binding | + | 0.7396 | 73.96% |
| Thyroid receptor binding | + | 0.6154 | 61.54% |
| Glucocorticoid receptor binding | + | 0.6538 | 65.38% |
| Aromatase binding | + | 0.6277 | 62.77% |
| PPAR gamma | + | 0.8027 | 80.27% |
| Honey bee toxicity | - | 0.6552 | 65.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.46% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.16% | 83.82% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.45% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.65% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.32% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.16% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.08% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.68% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.96% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.89% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.66% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.34% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.94% | 95.89% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 89.43% | 93.92% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.84% | 98.57% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.62% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.57% | 94.66% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.36% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.75% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.53% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.02% | 96.31% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.86% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.14% | 96.38% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.13% | 96.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.99% | 98.59% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.83% | 88.42% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.75% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.89% | 97.23% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.87% | 92.32% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.55% | 93.67% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.42% | 85.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.20% | 96.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.80% | 83.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.78% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
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 | 139585841 |
| LOTUS | LTS0157210 |
| wikiData | Q105203647 |