pinnatoxin C
| Internal ID | 71072332-3192-4c8b-8dd0-678b322b5e99 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids |
| IUPAC Name | (2R)-2-amino-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30+,31+,33+,34+,35-,36+,38+,39+,40+,41+,42+/m0/s1 |
| InChI Key | HSMXADLEHIWNJP-CINYWUSPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H64N2O9 |
| Molecular Weight | 741.00 g/mol |
| Exact Mass | 740.46118162 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6769 | 67.69% |
| Caco-2 | - | 0.8407 | 84.07% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3830 | 38.30% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.8410 | 84.10% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9778 | 97.78% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | + | 0.7179 | 71.79% |
| CYP3A4 substrate | + | 0.7296 | 72.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.9801 | 98.01% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.8608 | 86.08% |
| CYP2C8 inhibition | + | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.6799 | 67.99% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3956 | 39.56% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7765 | 77.65% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9523 | 95.23% |
| Acute Oral Toxicity (c) | III | 0.5698 | 56.98% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | - | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | + | 0.6705 | 67.05% |
| Aromatase binding | + | 0.6642 | 66.42% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.7014 | 70.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9122 | 91.22% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.30% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.94% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.30% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.10% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.97% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.79% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.67% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.07% | 98.46% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.45% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.83% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.56% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11846571 |
| LOTUS | LTS0144101 |
| wikiData | Q105033128 |