Thermoactinoamide A
| Internal ID | c98d8267-9bba-43be-b4c4-a7d65492d8f5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32+/m0/s1 |
| InChI Key | UIQRJAVAEKADLA-IEWQEYRSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62N6O7 |
| Molecular Weight | 714.90 g/mol |
| Exact Mass | 714.46799834 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| Thermoactinoamide_A |
| CHEMBL4166898 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.8531 | 85.31% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7603 | 76.03% |
| OATP2B1 inhibitior | - | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.9356 | 93.56% |
| P-glycoprotein inhibitior | + | 0.7211 | 72.11% |
| P-glycoprotein substrate | + | 0.7106 | 71.06% |
| CYP3A4 substrate | + | 0.5180 | 51.80% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.7323 | 73.23% |
| CYP2C9 inhibition | - | 0.8672 | 86.72% |
| CYP2C19 inhibition | - | 0.7555 | 75.55% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.9156 | 91.56% |
| CYP2C8 inhibition | - | 0.5612 | 56.12% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6754 | 67.54% |
| Carcinogenicity (trinary) | Non-required | 0.7057 | 70.57% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9230 | 92.30% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4057 | 40.57% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8791 | 87.91% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.6375 | 63.75% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.6608 | 66.08% |
| Thyroid receptor binding | + | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | + | 0.6578 | 65.78% |
| Aromatase binding | + | 0.6123 | 61.23% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7268 | 72.68% |
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 | 99.16% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.01% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.89% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.22% | 90.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.57% | 98.35% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 91.48% | 99.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.48% | 97.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.40% | 98.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.08% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.70% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.17% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.54% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.81% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.30% | 92.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.09% | 83.82% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.94% | 96.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.24% | 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 | 139589795 |
| LOTUS | LTS0184070 |
| wikiData | Q105273537 |