Spongialactone A
| Internal ID | ab808597-c399-4cf7-96fa-dad3fddb70a6 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | methyl (1R,2R,7R,8R,11R)-2,11-dimethyl-4-oxo-5,14-dioxatetracyclo[9.7.0.02,8.012,16]octadeca-12,15-diene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-19-7-6-14-13(18(22)23-3)10-25-17(21)8-20(14,2)16(19)5-4-12-9-24-11-15(12)19/h9,11,13-14,16H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m0/s1 |
| InChI Key | VWIFIUPWQJJENE-XIPNHXGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Spongialactone A |
| DTXSID30923197 |
| Furo(3',4':5,6)naphth(1,2-d)oxepin-6-carboxylic acid, 3b,4,5,5a,6,7,9,10,10a,10b,11,12-dodecahydro-3b,6,10a-trimethyl-9-oxo-, (3bR,5aR,6R,10aR,10bR)- |
| Methyl 3b,10a-dimethyl-9-oxo-3b,4,5,5a,6,7,9,10,10a,10b,11,12-dodecahydrofuro[3',4':5,6]naphtho[1,2-d]oxepine-6-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8441 | 84.41% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6767 | 67.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7959 | 79.59% |
| P-glycoprotein inhibitior | + | 0.6978 | 69.78% |
| P-glycoprotein substrate | - | 0.7288 | 72.88% |
| CYP3A4 substrate | + | 0.6868 | 68.68% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.8938 | 89.38% |
| CYP2C9 inhibition | - | 0.6765 | 67.65% |
| CYP2C19 inhibition | - | 0.7337 | 73.37% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.8348 | 83.48% |
| CYP2C8 inhibition | + | 0.4812 | 48.12% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.8377 | 83.77% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7240 | 72.40% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.6247 | 62.47% |
| Androgen receptor binding | + | 0.7039 | 70.39% |
| Thyroid receptor binding | + | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.5680 | 56.80% |
| PPAR gamma | + | 0.6050 | 60.50% |
| Honey bee toxicity | - | 0.7052 | 70.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6056 | 60.56% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 96.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.63% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.96% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.39% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.06% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.80% | 94.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.78% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.47% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.30% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
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 | 189720 |
| LOTUS | LTS0156990 |
| wikiData | Q82897162 |