Pseudoanguillosporin C
| Internal ID | 83eb5a1f-e919-492e-83ff-f9e1ea1b8207 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (3R)-3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | CCCCCCCC1CC2=C(C(=C(C(=C2CO1)O)C(=O)O)O)C |
| SMILES (Isomeric) | CCCCCCC[C@@H]1CC2=C(C(=C(C(=C2CO1)O)C(=O)O)O)C |
| InChI | InChI=1S/C18H26O5/c1-3-4-5-6-7-8-12-9-13-11(2)16(19)15(18(21)22)17(20)14(13)10-23-12/h12,19-20H,3-10H2,1-2H3,(H,21,22)/t12-/m1/s1 |
| InChI Key | SNWYHMYDWIFBON-GFCCVEGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H26O5 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL3580978 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9351 | 93.51% |
| Caco-2 | + | 0.5666 | 56.66% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7510 | 75.10% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.8956 | 89.56% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6723 | 67.23% |
| P-glycoprotein inhibitior | - | 0.7673 | 76.73% |
| P-glycoprotein substrate | - | 0.6516 | 65.16% |
| CYP3A4 substrate | + | 0.5147 | 51.47% |
| CYP2C9 substrate | - | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | + | 0.6629 | 66.29% |
| CYP2C9 inhibition | - | 0.8253 | 82.53% |
| CYP2C19 inhibition | - | 0.5132 | 51.32% |
| CYP2D6 inhibition | - | 0.8645 | 86.45% |
| CYP1A2 inhibition | + | 0.6702 | 67.02% |
| CYP2C8 inhibition | + | 0.4873 | 48.73% |
| CYP inhibitory promiscuity | - | 0.6510 | 65.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7643 | 76.43% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | + | 0.6652 | 66.52% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.8078 | 80.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4348 | 43.48% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4928 | 49.28% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | + | 0.7479 | 74.79% |
| Androgen receptor binding | + | 0.5616 | 56.16% |
| Thyroid receptor binding | + | 0.6567 | 65.67% |
| Glucocorticoid receptor binding | + | 0.7238 | 72.38% |
| Aromatase binding | - | 0.6629 | 66.29% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.9820 | 98.20% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6268 | 62.68% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 94.71% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.56% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.56% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.90% | 95.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.86% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.95% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.81% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.39% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.34% | 92.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.62% | 96.37% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.56% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.46% | 96.47% |
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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| PubChem | 122178562 |
| LOTUS | LTS0235834 |
| wikiData | Q77566406 |