2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide
| Internal ID | 8c034cfc-b8c1-4a91-a697-e65ccb3c45d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H64N10O10S2/c1-7-24(6)36-42(64)47-27(15-22(2)3)37(59)49-29(17-25-10-12-26(57)13-11-25)44-52-32(20-67-44)39(61)50-30(18-35(46)58)45(65)55-14-8-9-34(55)41(63)51-31(19-56)38(60)48-28(16-23(4)5)43-53-33(21-66-43)40(62)54-36/h10-13,20,22-24,27-31,33-34,36,56-57H,7-9,14-19,21H2,1-6H3,(H2,46,58)(H,47,64)(H,48,60)(H,49,59)(H,50,61)(H,51,63)(H,54,62)/t24-,27-,28-,29-,30-,31-,33+,34-,36-/m0/s1 |
| InChI Key | GDDNCLFCDXEDQH-LPOUBLFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H64N10O10S2 |
| Molecular Weight | 969.20 g/mol |
| Exact Mass | 968.42483062 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/cf017f40-8581-11ee-9d5d-4bfed26d0c47.jpg "2D Structure of 2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8381 | 83.81% |
| Caco-2 | - | 0.8687 | 86.87% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4343 | 43.43% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8223 | 82.23% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9583 | 95.83% |
| P-glycoprotein inhibitior | + | 0.7490 | 74.90% |
| P-glycoprotein substrate | + | 0.8607 | 86.07% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 0.5850 | 58.50% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.7996 | 79.96% |
| CYP2D6 inhibition | - | 0.8763 | 87.63% |
| CYP1A2 inhibition | - | 0.8536 | 85.36% |
| CYP2C8 inhibition | + | 0.7796 | 77.96% |
| CYP inhibitory promiscuity | - | 0.9308 | 93.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3868 | 38.68% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5892 | 58.92% |
| skin sensitisation | - | 0.8453 | 84.53% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6197 | 61.97% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.5733 | 57.33% |
| Glucocorticoid receptor binding | + | 0.5439 | 54.39% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.7707 | 77.07% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8420 | 84.20% |
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 | 99.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.55% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.59% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.82% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.76% | 82.38% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 93.69% | 96.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.75% | 93.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.50% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.59% | 92.97% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.36% | 96.76% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.22% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.86% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.55% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.74% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.69% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 88.82% | 94.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.53% | 91.11% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 85.72% | 88.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.97% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.81% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.27% | 94.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.05% | 82.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.90% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.52% | 97.53% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 83.23% | 99.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.17% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.13% | 93.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.96% | 99.18% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.01% | 83.10% |
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 | 162891837 |
| LOTUS | LTS0164762 |
| wikiData | Q105006668 |