(3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-10-heptyl-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
| Internal ID | 35ca023f-b916-4efa-a1d7-28479a2a0488 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-10-heptyl-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H101N11O14/c1-11-15-16-17-21-24-41-32-50(77)65-44(25-27-74)55(80)66-43(14-4)62(87)73-35-42(76)33-49(73)59(84)67-45(26-28-75)56(81)69-48(31-40-22-19-18-20-23-40)57(82)68-47(30-37(7)8)58(83)71-53(39(10)13-3)61(86)72-52(38(9)12-2)60(85)70-46(29-36(5)6)54(79)63-34-51(78)64-41/h14,18-20,22-23,36-39,41-42,44-49,52-53,74-76H,11-13,15-17,21,24-35H2,1-10H3,(H,63,79)(H,64,78)(H,65,77)(H,66,80)(H,67,84)(H,68,82)(H,69,81)(H,70,85)(H,71,83)(H,72,86)/b43-14- |
| InChI Key | WNBDJWWVEUXKFZ-MSRYBZPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H101N11O14 |
| Molecular Weight | 1224.50 g/mol |
| Exact Mass | 1223.75294694 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of (3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-10-heptyl-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone](https://plantaedb.com/storage/docs/compounds/2023/11/c62f4370-7fb2-11ee-8086-d3f25ea8e90a.jpg "2D Structure of (3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-10-heptyl-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9241 | 92.41% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8146 | 81.46% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8848 | 88.48% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | + | 0.5953 | 59.53% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.8238 | 82.38% |
| CYP2C9 inhibition | - | 0.8396 | 83.96% |
| CYP2C19 inhibition | - | 0.8638 | 86.38% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.9190 | 91.90% |
| CYP2C8 inhibition | + | 0.7470 | 74.70% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9088 | 90.88% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5914 | 59.14% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6984 | 69.84% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.7243 | 72.43% |
| Thyroid receptor binding | + | 0.5278 | 52.78% |
| Glucocorticoid receptor binding | + | 0.6864 | 68.64% |
| Aromatase binding | + | 0.6513 | 65.13% |
| PPAR gamma | + | 0.7751 | 77.51% |
| Honey bee toxicity | - | 0.7182 | 71.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9125 | 91.25% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.30% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.64% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.89% | 97.29% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.78% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.77% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.57% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.75% | 92.86% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.30% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.84% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.70% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.02% | 91.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.86% | 97.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 89.98% | 94.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.86% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.59% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.53% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.09% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.82% | 92.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.48% | 88.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.26% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.06% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.97% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.94% | 82.69% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.49% | 90.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.81% | 97.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.79% | 96.90% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.64% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.03% | 95.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.93% | 80.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.79% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.28% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.08% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.00% | 94.08% |
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 | 153274493 |
| LOTUS | LTS0100314 |
| wikiData | Q104203141 |