(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate
| Internal ID | ae97602c-b7fd-4040-95cc-3ffd4dc0e014 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/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/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3 |
| InChI Key | GFMGOVRWOOAPMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Compound NP-012823 |
| CHEBI:181602 |
| AKOS040739031 |
| NS00097209 |
| (1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-5-yl) hexanoate |
![2D Structure of (1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/199b-trihydroxy-669a-trimethyl-355a789-hexahydro-1h-benzoe2benzofuran-5-yl-hexanoate.jpg "2D Structure of (1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.5240 | 52.40% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | - | 0.6515 | 65.15% |
| P-glycoprotein inhibitior | - | 0.7436 | 74.36% |
| P-glycoprotein substrate | + | 0.5923 | 59.23% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.5839 | 58.39% |
| CYP2C9 inhibition | - | 0.6226 | 62.26% |
| CYP2C19 inhibition | - | 0.7912 | 79.12% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.8011 | 80.11% |
| CYP2C8 inhibition | + | 0.4723 | 47.23% |
| CYP inhibitory promiscuity | - | 0.6645 | 66.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9606 | 96.06% |
| Skin irritation | + | 0.5554 | 55.54% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7848 | 78.48% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5475 | 54.75% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6428 | 64.28% |
| Acute Oral Toxicity (c) | III | 0.6494 | 64.94% |
| Estrogen receptor binding | + | 0.5390 | 53.90% |
| Androgen receptor binding | + | 0.6172 | 61.72% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.6279 | 62.79% |
| Aromatase binding | + | 0.5344 | 53.44% |
| PPAR gamma | - | 0.5143 | 51.43% |
| Honey bee toxicity | - | 0.9146 | 91.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6460 | 64.60% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.12% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.10% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.99% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.76% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.82% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.07% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.38% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.22% | 82.69% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.13% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45359478 |
| LOTUS | LTS0176212 |
| wikiData | Q77569190 |