(9,9b-Dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate
| Internal ID | 04fecba3-cdf9-4531-8823-d5a9bce01e58 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (9,9b-dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3 |
| InChI Key | AKSMCYXVBDZJRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| AKOS040739030 |
| NCGC00347556-02!(9,9b-dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate |
![2D Structure of (9,9b-Dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/99b-dihydroxy-669a-trimethyl-1-oxo-355a789-hexahydrobenzoe2benzofuran-5-yl-hexanoate.jpg "2D Structure of (9,9b-Dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.5265 | 52.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8211 | 82.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | - | 0.6901 | 69.01% |
| P-glycoprotein inhibitior | - | 0.7275 | 72.75% |
| P-glycoprotein substrate | + | 0.5847 | 58.47% |
| CYP3A4 substrate | + | 0.6662 | 66.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | + | 0.5866 | 58.66% |
| CYP2C9 inhibition | - | 0.5817 | 58.17% |
| CYP2C19 inhibition | - | 0.8566 | 85.66% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.8648 | 86.48% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.6266 | 62.66% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4900 | 49.00% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | + | 0.6102 | 61.02% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8188 | 81.88% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5723 | 57.23% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4631 | 46.31% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | + | 0.5486 | 54.86% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | + | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | + | 0.5392 | 53.92% |
| PPAR gamma | - | 0.6166 | 61.66% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6710 | 67.10% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 96.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.38% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.16% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.96% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.00% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.55% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.51% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.38% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.85% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.48% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.48% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45359480 |
| LOTUS | LTS0263678 |
| wikiData | Q75052854 |