36-Benzyl-44-(3-methylbut-2-enyl)-18,27,39-tris(2-methylpropyl)-9-propan-2-yl-1,7,10,16,19,25,28,34,37,40,51-undecazaoctacyclo[40.10.0.03,7.012,16.021,25.030,34.044,52.045,50]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone
| Internal ID | 611316c8-9509-4579-b639-d9a967107e89 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 36-benzyl-44-(3-methylbut-2-enyl)-18,27,39-tris(2-methylpropyl)-9-propan-2-yl-1,7,10,16,19,25,28,34,37,40,51-undecazaoctacyclo[40.10.0.03,7.012,16.021,25.030,34.044,52.045,50]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)N5CCCC5C(=O)N6C(CC7(C6NC8=CC=CC=C87)CC=C(C)C)C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC9=CC=CC=C9 |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)N5CCCC5C(=O)N6C(CC7(C6NC8=CC=CC=C87)CC=C(C)C)C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC9=CC=CC=C9 |
| InChI | InChI=1S/C68H97N11O10/c1-39(2)28-29-68-38-55-61(84)69-47(34-40(3)4)57(80)70-50(37-44-20-12-11-13-21-44)64(87)76-31-17-25-52(76)59(82)71-48(35-41(5)6)62(85)75-30-16-24-51(75)58(81)72-49(36-42(7)8)63(86)77-32-18-26-53(77)60(83)74-56(43(9)10)66(89)78-33-19-27-54(78)65(88)79(55)67(68)73-46-23-15-14-22-45(46)68/h11-15,20-23,28,40-43,47-56,67,73H,16-19,24-27,29-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,74,83) |
| InChI Key | MZDZNXTVCVUCNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H97N11O10 |
| Molecular Weight | 1228.60 g/mol |
| Exact Mass | 1227.74198833 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 36-Benzyl-44-(3-methylbut-2-enyl)-18,27,39-tris(2-methylpropyl)-9-propan-2-yl-1,7,10,16,19,25,28,34,37,40,51-undecazaoctacyclo[40.10.0.03,7.012,16.021,25.030,34.044,52.045,50]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone](https://plantaedb.com/storage/docs/compounds/2023/11/7bfe9340-7f1a-11ee-91d5-6f9af4524a20.jpg "2D Structure of 36-Benzyl-44-(3-methylbut-2-enyl)-18,27,39-tris(2-methylpropyl)-9-propan-2-yl-1,7,10,16,19,25,28,34,37,40,51-undecazaoctacyclo[40.10.0.03,7.012,16.021,25.030,34.044,52.045,50]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6539 | 65.39% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9825 | 98.25% |
| P-glycoprotein inhibitior | + | 0.7491 | 74.91% |
| P-glycoprotein substrate | + | 0.8247 | 82.47% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8350 | 83.50% |
| CYP3A4 inhibition | - | 0.6326 | 63.26% |
| CYP2C9 inhibition | + | 0.5718 | 57.18% |
| CYP2C19 inhibition | + | 0.5091 | 50.91% |
| CYP2D6 inhibition | - | 0.8552 | 85.52% |
| CYP1A2 inhibition | - | 0.7425 | 74.25% |
| CYP2C8 inhibition | + | 0.5830 | 58.30% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7688 | 76.88% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6881 | 68.81% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8573 | 85.73% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.6347 | 63.47% |
| Estrogen receptor binding | + | 0.7299 | 72.99% |
| Androgen receptor binding | + | 0.7581 | 75.81% |
| Thyroid receptor binding | + | 0.6754 | 67.54% |
| Glucocorticoid receptor binding | + | 0.7587 | 75.87% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.7895 | 78.95% |
| Honey bee toxicity | - | 0.7872 | 78.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 99.81% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.27% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.96% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.30% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.88% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.70% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.21% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.74% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.16% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.51% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.19% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.16% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.36% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.04% | 88.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.96% | 90.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.68% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.62% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.31% | 95.00% |
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 | 162894562 |
| LOTUS | LTS0035783 |
| wikiData | Q104172194 |