15,33-Di(butan-2-yl)-9-hydroxy-39-[(4-hydroxyphenyl)methyl]-24-propan-2-yl-2,11,14,17,23,26,32,35,38,41-decazadecacyclo[34.11.1.11,38.19,12.02,10.03,8.017,21.026,30.042,47.041,49]pentaconta-3,5,7,42,44,46-hexaene-13,16,22,25,31,34,37,40-octone
| Internal ID | 827d4be8-c312-4e39-9a72-93b91daa852b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 15,33-di(butan-2-yl)-9-hydroxy-39-[(4-hydroxyphenyl)methyl]-24-propan-2-yl-2,11,14,17,23,26,32,35,38,41-decazadecacyclo[34.11.1.11,38.19,12.02,10.03,8.017,21.026,30.042,47.041,49]pentaconta-3,5,7,42,44,46-hexaene-13,16,22,25,31,34,37,40-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H72N10O10/c1-7-31(5)45-50(73)59-38-28-57(35-15-9-11-17-39(35)66-52(75)43(67(51(38)74)56(57)66)27-33-21-23-34(69)24-22-33)68-40-18-12-10-16-36(40)58(78)29-37(60-55(58)68)47(70)63-46(32(6)8-2)54(77)65-26-14-19-41(65)48(71)61-44(30(3)4)53(76)64-25-13-20-42(64)49(72)62-45/h9-12,15-18,21-24,30-32,37-38,41-46,55-56,60,69,78H,7-8,13-14,19-20,25-29H2,1-6H3,(H,59,73)(H,61,71)(H,62,72)(H,63,70) |
| InChI Key | AOXOTHDKWQBVGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H72N10O10 |
| Molecular Weight | 1069.30 g/mol |
| Exact Mass | 1068.54328853 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 15,33-Di(butan-2-yl)-9-hydroxy-39-[(4-hydroxyphenyl)methyl]-24-propan-2-yl-2,11,14,17,23,26,32,35,38,41-decazadecacyclo[34.11.1.11,38.19,12.02,10.03,8.017,21.026,30.042,47.041,49]pentaconta-3,5,7,42,44,46-hexaene-13,16,22,25,31,34,37,40-octone](https://plantaedb.com/storage/docs/compounds/2023/11/70d01ea0-86fa-11ee-bcc0-43079c857382.jpg "2D Structure of 15,33-Di(butan-2-yl)-9-hydroxy-39-[(4-hydroxyphenyl)methyl]-24-propan-2-yl-2,11,14,17,23,26,32,35,38,41-decazadecacyclo[34.11.1.11,38.19,12.02,10.03,8.017,21.026,30.042,47.041,49]pentaconta-3,5,7,42,44,46-hexaene-13,16,22,25,31,34,37,40-octone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9229 | 92.29% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6170 | 61.70% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.7867 | 78.67% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | + | 0.8510 | 85.10% |
| CYP3A4 substrate | + | 0.7258 | 72.58% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.6909 | 69.09% |
| CYP2C19 inhibition | - | 0.7247 | 72.47% |
| CYP2D6 inhibition | - | 0.8319 | 83.19% |
| CYP1A2 inhibition | - | 0.8458 | 84.58% |
| CYP2C8 inhibition | + | 0.7534 | 75.34% |
| CYP inhibitory promiscuity | - | 0.7658 | 76.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6423 | 64.23% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.5107 | 51.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6585 | 65.85% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8772 | 87.72% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5209 | 52.09% |
| Acute Oral Toxicity (c) | III | 0.6263 | 62.63% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.7742 | 77.42% |
| Thyroid receptor binding | + | 0.6758 | 67.58% |
| Glucocorticoid receptor binding | + | 0.6987 | 69.87% |
| Aromatase binding | + | 0.6155 | 61.55% |
| PPAR gamma | + | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.7065 | 70.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8794 | 87.94% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.01% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.56% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.00% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.04% | 98.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.66% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.65% | 94.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.22% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.84% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.77% | 97.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.38% | 99.18% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.28% | 95.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.04% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.95% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.15% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.01% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.83% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.74% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.17% | 90.93% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 85.00% | 95.48% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.79% | 93.40% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.66% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.22% | 95.50% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.78% | 96.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.31% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.19% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73191340 |
| LOTUS | LTS0057812 |
| wikiData | Q104916029 |