16-hydroxymethylaspergillin PZ
| Internal ID | ac0ab9fb-3e80-4112-8def-134264506c21 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | (1S,2R,3R,6S,7R,8S,11S,14S,15R,17R)-17-(hydroxymethyl)-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO4/c1-12(2)6-18-21-14(4)13(3)7-17-22-16(9-20(28)25(17,21)23(29)26-18)19-8-15(11-27)10-24(22,5)30-19/h7,12,14-19,21-22,27H,6,8-11H2,1-5H3,(H,26,29)/t14-,15-,16-,17-,18+,19-,21+,22+,24+,25-/m1/s1 |
| InChI Key | FNAWUKKMCPWLMR-UHRWYVDDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO4 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.5451 | 54.51% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5934 | 59.34% |
| P-glycoprotein inhibitior | - | 0.6079 | 60.79% |
| P-glycoprotein substrate | + | 0.6748 | 67.48% |
| CYP3A4 substrate | + | 0.6600 | 66.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.8675 | 86.75% |
| CYP2C9 inhibition | - | 0.8513 | 85.13% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | + | 0.4656 | 46.56% |
| CYP inhibitory promiscuity | - | 0.8323 | 83.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4619 | 46.19% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5272 | 52.72% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5559 | 55.59% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6154 | 61.54% |
| Acute Oral Toxicity (c) | III | 0.4981 | 49.81% |
| Estrogen receptor binding | + | 0.6603 | 66.03% |
| Androgen receptor binding | + | 0.6749 | 67.49% |
| Thyroid receptor binding | + | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.6702 | 67.02% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.6449 | 64.49% |
| Honey bee toxicity | - | 0.7746 | 77.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8400 | 84.00% |
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 | 96.31% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.79% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.30% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.60% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.89% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.60% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.83% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.36% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.96% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.03% | 97.63% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.36% | 90.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.27% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.56% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.64% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.48% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.14% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.47% | 92.94% |
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 | 146682508 |
| LOTUS | LTS0144609 |
| wikiData | Q104998189 |