2-[33,36-Dibenzyl-39-butan-2-yl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide
| Internal ID | d6e1cb4e-746d-4e14-be4c-f764ed459507 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[33,36-dibenzyl-39-butan-2-yl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H70N14O12S3/c1-5-33(4)51-60-73-45(31-89-60)57(86)69-41(20-32(2)3)58-72-44(30-88-58)56(85)68-39(23-36-16-18-37(75)19-17-36)54(83)70-42(24-46(61)76)59-71-43(29-87-59)52(81)65-27-49(79)63-25-47(77)62-26-48(78)64-28-50(80)66-38(21-34-12-8-6-9-13-34)53(82)67-40(55(84)74-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-42,51,75H,5,20-28H2,1-4H3,(H2,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,74,84) |
| InChI Key | CPDCBBBFMXRHPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H70N14O12S3 |
| Molecular Weight | 1275.50 g/mol |
| Exact Mass | 1274.44597724 g/mol |
| Topological Polar Surface Area (TPSA) | 478.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[33,36-Dibenzyl-39-butan-2-yl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/cyclogly-gly-gly-gly-dl-phe-dl-phe-unk-dl-tyr-unk.jpg "2D Structure of 2-[33,36-Dibenzyl-39-butan-2-yl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9214 | 92.14% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5184 | 51.84% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9767 | 97.67% |
| P-glycoprotein inhibitior | + | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.8647 | 86.47% |
| CYP3A4 substrate | + | 0.6692 | 66.92% |
| CYP2C9 substrate | - | 0.5587 | 55.87% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.7361 | 73.61% |
| CYP2C9 inhibition | - | 0.7558 | 75.58% |
| CYP2C19 inhibition | - | 0.6614 | 66.14% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.8628 | 86.28% |
| CYP2C8 inhibition | + | 0.7963 | 79.63% |
| CYP inhibitory promiscuity | - | 0.7860 | 78.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8818 | 88.18% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6538 | 65.38% |
| Acute Oral Toxicity (c) | III | 0.5765 | 57.65% |
| Estrogen receptor binding | + | 0.7161 | 71.61% |
| Androgen receptor binding | + | 0.7895 | 78.95% |
| Thyroid receptor binding | + | 0.6361 | 63.61% |
| Glucocorticoid receptor binding | + | 0.6738 | 67.38% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.7474 | 74.74% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.17% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.41% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.72% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.31% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.02% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.66% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.10% | 97.64% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.50% | 94.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.53% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.10% | 93.03% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 87.14% | 87.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.84% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.28% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.01% | 98.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.50% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL268 | P43235 | Cathepsin K | 83.13% | 96.85% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.56% | 85.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.53% | 89.44% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.41% | 94.62% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.21% | 82.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.82% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.63% | 89.67% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.57% | 80.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.90% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.82% | 95.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.72% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.60% | 99.17% |
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 | 76511987 |
| LOTUS | LTS0204506 |
| wikiData | Q103817919 |