Penisporolide A
| Internal ID | e59f4c71-18bb-4333-9d24-5f1656796639 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3aS,5R,5'R,6aS)-5'-[(5S)-5-hydroxyheptyl]-3,3-dimethylspiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one |
| SMILES (Canonical) | CCC(CCCCC1CCC2(O1)CC3C(O2)C(C(=O)O3)(C)C)O |
| SMILES (Isomeric) | CC[C@@H](CCCC[C@@H]1CC[C@]2(O1)C[C@H]3[C@@H](O2)C(C(=O)O3)(C)C)O |
| InChI | InChI=1S/C18H30O5/c1-4-12(19)7-5-6-8-13-9-10-18(22-13)11-14-15(23-18)17(2,3)16(20)21-14/h12-15,19H,4-11H2,1-3H3/t12-,13+,14-,15+,18+/m0/s1 |
| InChI Key | BJYDMDQYCGNRKX-CGSPGFDNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O5 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6695 | 66.95% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.8727 | 87.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7206 | 72.06% |
| P-glycoprotein inhibitior | - | 0.7525 | 75.25% |
| P-glycoprotein substrate | - | 0.5364 | 53.64% |
| CYP3A4 substrate | + | 0.6213 | 62.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | - | 0.7954 | 79.54% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.7612 | 76.12% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.8152 | 81.52% |
| CYP2C8 inhibition | - | 0.7535 | 75.35% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.5491 | 54.91% |
| Skin corrosion | - | 0.8799 | 87.99% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5514 | 55.14% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5128 | 51.28% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6829 | 68.29% |
| Acute Oral Toxicity (c) | III | 0.4436 | 44.36% |
| Estrogen receptor binding | + | 0.8931 | 89.31% |
| Androgen receptor binding | - | 0.5686 | 56.86% |
| Thyroid receptor binding | + | 0.7446 | 74.46% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | + | 0.7041 | 70.41% |
| PPAR gamma | - | 0.5323 | 53.23% |
| Honey bee toxicity | - | 0.9075 | 90.75% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8527 | 85.27% |
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 | 97.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.14% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.08% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.16% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.49% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.92% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.16% | 93.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.43% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.09% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.71% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.03% | 96.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.11% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.07% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583469 |
| LOTUS | LTS0157224 |
| wikiData | Q75062938 |