11-Amino-14,32-di(butan-2-yl)-38-[(4-hydroxyphenyl)methyl]-23-propan-2-yl-2,13,16,22,25,31,34,37,40-nonazanonacyclo[33.11.1.11,37.12,9.03,8.016,20.025,29.041,46.040,48]nonatetraconta-3,5,7,9(49),41,43,45-heptaene-12,15,21,24,30,33,36,39-octone
| Internal ID | e0592fe1-b7d2-4ff6-8cb4-93116de6aa5f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 11-amino-14,32-di(butan-2-yl)-38-[(4-hydroxyphenyl)methyl]-23-propan-2-yl-2,13,16,22,25,31,34,37,40-nonazanonacyclo[33.11.1.11,37.12,9.03,8.016,20.025,29.041,46.040,48]nonatetraconta-3,5,7,9(49),41,43,45-heptaene-12,15,21,24,30,33,36,39-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H72N10O9/c1-7-32(5)47-52(73)60-40-29-58(38-16-10-12-18-42(38)67-54(75)45(68(53(40)74)57(58)67)27-34-21-23-36(69)24-22-34)66-30-35(37-15-9-11-17-41(37)66)28-39(59)49(70)63-48(33(6)8-2)56(77)65-26-14-19-43(65)50(71)61-46(31(3)4)55(76)64-25-13-20-44(64)51(72)62-47/h9-12,15-18,21-24,30-33,39-40,43-48,57,69H,7-8,13-14,19-20,25-29,59H2,1-6H3,(H,60,73)(H,61,71)(H,62,72)(H,63,70) |
| InChI Key | ODDAVUROMNPIJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H72N10O9 |
| Molecular Weight | 1053.30 g/mol |
| Exact Mass | 1052.54837391 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 11-Amino-14,32-di(butan-2-yl)-38-[(4-hydroxyphenyl)methyl]-23-propan-2-yl-2,13,16,22,25,31,34,37,40-nonazanonacyclo[33.11.1.11,37.12,9.03,8.016,20.025,29.041,46.040,48]nonatetraconta-3,5,7,9(49),41,43,45-heptaene-12,15,21,24,30,33,36,39-octone](https://plantaedb.com/storage/docs/compounds/2023/11/736f5ed0-7fe6-11ee-89e0-83a7f2543319.jpg "2D Structure of 11-Amino-14,32-di(butan-2-yl)-38-[(4-hydroxyphenyl)methyl]-23-propan-2-yl-2,13,16,22,25,31,34,37,40-nonazanonacyclo[33.11.1.11,37.12,9.03,8.016,20.025,29.041,46.040,48]nonatetraconta-3,5,7,9(49),41,43,45-heptaene-12,15,21,24,30,33,36,39-octone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9394 | 93.94% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4159 | 41.59% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.7035 | 70.35% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.7519 | 75.19% |
| P-glycoprotein substrate | + | 0.8736 | 87.36% |
| CYP3A4 substrate | + | 0.7332 | 73.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7670 | 76.70% |
| CYP3A4 inhibition | - | 0.6576 | 65.76% |
| CYP2C9 inhibition | - | 0.6674 | 66.74% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.7470 | 74.70% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | + | 0.7975 | 79.75% |
| CYP inhibitory promiscuity | - | 0.6855 | 68.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.5565 | 55.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3623 | 36.23% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7370 | 73.70% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | + | 0.7827 | 78.27% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.6712 | 67.12% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | + | 0.6184 | 61.84% |
| PPAR gamma | + | 0.7812 | 78.12% |
| Honey bee toxicity | - | 0.7002 | 70.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9035 | 90.35% |
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 | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.72% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 98.19% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.82% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.15% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.85% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.67% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.56% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.20% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.19% | 82.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.91% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.04% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.89% | 90.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.67% | 80.71% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.56% | 90.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.85% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.17% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.15% | 90.71% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.10% | 95.48% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.07% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.04% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.76% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.42% | 99.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.29% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.02% | 95.50% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.98% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.91% | 93.65% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.36% | 96.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
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 | 73836260 |
| LOTUS | LTS0133992 |
| wikiData | Q105189761 |