Lobocyclamide A
| Internal ID | 8a7a65d0-ea88-4897-8361-a80ee16b3847 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3E,6S,10R,16S,19S,22S,25R,28R,31S,34S,36R)-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-6-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-10-pentyl-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/C59H95N11O15/c1-11-15-16-17-37-27-47(75)62-45(31-72)55(81)63-40(14-4)59(85)70-30-39(74)28-46(70)56(82)64-41(22-23-71)52(78)66-44(26-36-18-20-38(73)21-19-36)53(79)65-43(25-33(7)8)54(80)68-50(35(10)13-3)58(84)69-49(34(9)12-2)57(83)67-42(24-32(5)6)51(77)60-29-48(76)61-37/h14,18-21,32-35,37,39,41-46,49-50,71-74H,11-13,15-17,22-31H2,1-10H3,(H,60,77)(H,61,76)(H,62,75)(H,63,81)(H,64,82)(H,65,79)(H,66,78)(H,67,83)(H,68,80)(H,69,84)/b40-14+/t34?,35?,37-,39-,41+,42+,43-,44-,45+,46+,49+,50+/m1/s1 |
| InChI Key | UCGPFEODLDUNCV-WYAKQIMPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C59H95N11O15 |
| Molecular Weight | 1198.40 g/mol |
| Exact Mass | 1197.70091137 g/mol |
| Topological Polar Surface Area (TPSA) | 392.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7681 | 76.81% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.7952 | 79.52% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.9002 | 90.02% |
| CYP3A4 substrate | + | 0.7235 | 72.35% |
| CYP2C9 substrate | + | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.7844 | 78.44% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8917 | 89.17% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.9055 | 90.55% |
| CYP2C8 inhibition | + | 0.8039 | 80.39% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5937 | 59.37% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6420 | 64.20% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6568 | 65.68% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7115 | 71.15% |
| Acute Oral Toxicity (c) | III | 0.6281 | 62.81% |
| Estrogen receptor binding | + | 0.7486 | 74.86% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | + | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | + | 0.6599 | 65.99% |
| PPAR gamma | + | 0.7696 | 76.96% |
| Honey bee toxicity | - | 0.6887 | 68.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5389 | 53.89% |
| Fish aquatic toxicity | + | 0.9276 | 92.76% |
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 | 99.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.98% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.42% | 90.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.31% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.17% | 83.82% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 96.37% | 90.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.33% | 95.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.46% | 82.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.38% | 92.86% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.15% | 91.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.94% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.75% | 97.64% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 93.53% | 96.69% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.03% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.92% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.88% | 92.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.45% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.80% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.75% | 97.79% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 91.62% | 99.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.59% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.41% | 98.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.36% | 96.90% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.32% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.49% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.79% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.06% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.02% | 93.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.49% | 92.88% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.88% | 89.67% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 84.87% | 92.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.20% | 97.05% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.25% | 90.24% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 82.85% | 94.36% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.29% | 95.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.68% | 94.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.04% | 98.75% |
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 | 139585389 |
| LOTUS | LTS0097534 |
| wikiData | Q77421380 |