Asperophiobolin J
| Internal ID | f9468425-ad33-4359-8a61-119144141160 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,3S,4R,7R,8E,11S,12R)-12-[(Z,2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4-hydroxy-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O5/c1-15(6-9-21(28)23(2,3)29)17-10-11-24(4)12-19-22(20(27)13-25(19,5)30)16(14-26)7-8-18(17)24/h6-7,9,14-15,17-19,21-22,28-30H,8,10-13H2,1-5H3/b9-6-,16-7-/t15-,17+,18-,19-,21-,22-,24+,25+/m0/s1 |
| InChI Key | ULZUWKJCVZFDGB-XKFSNJOWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Asperophiobolin J |
| BDBM50523083 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5196 | 51.96% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7049 | 70.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6051 | 60.51% |
| P-glycoprotein inhibitior | - | 0.5569 | 55.69% |
| P-glycoprotein substrate | - | 0.5072 | 50.72% |
| CYP3A4 substrate | + | 0.6569 | 65.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.7825 | 78.25% |
| CYP2C9 inhibition | - | 0.7500 | 75.00% |
| CYP2C19 inhibition | - | 0.8270 | 82.70% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.7583 | 75.83% |
| CYP2C8 inhibition | - | 0.6074 | 60.74% |
| CYP inhibitory promiscuity | - | 0.9843 | 98.43% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9545 | 95.45% |
| Skin irritation | + | 0.5361 | 53.61% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4815 | 48.15% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.6526 | 65.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5609 | 56.09% |
| Acute Oral Toxicity (c) | I | 0.3464 | 34.64% |
| Estrogen receptor binding | + | 0.8283 | 82.83% |
| Androgen receptor binding | + | 0.6548 | 65.48% |
| Thyroid receptor binding | + | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | + | 0.7460 | 74.60% |
| Aromatase binding | + | 0.6031 | 60.31% |
| PPAR gamma | - | 0.5286 | 52.86% |
| Honey bee toxicity | - | 0.7292 | 72.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.25% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.20% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.40% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.04% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.60% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.58% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.37% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.08% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.03% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.66% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.43% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.90% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.64% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.13% | 98.57% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.72% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.43% | 91.07% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.20% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721169 |
| LOTUS | LTS0111700 |
| wikiData | Q105275441 |