(7-Hydroxy-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl)methyl acetate
| Internal ID | f62e324a-fc7f-4e45-9880-882ecce76cb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (7-hydroxy-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-13(23)27-12-22(4)18-7-8-20(2)15-11-26-10-14(15)5-6-17(20)21(18,3)9-16(24)19(22)25/h10-11,17-19,25H,5-9,12H2,1-4H3 |
| InChI Key | RRPXPWIUNPSBIL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (7-Hydroxy-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c4673dd0-8563-11ee-ba3a-7b70dfff8b26.jpg "2D Structure of (7-Hydroxy-3b,6,9a-trimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.5973 | 59.73% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8608 | 86.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8260 | 82.60% |
| OATP1B3 inhibitior | + | 0.8689 | 86.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6364 | 63.64% |
| BSEP inhibitior | + | 0.9471 | 94.71% |
| P-glycoprotein inhibitior | - | 0.4587 | 45.87% |
| P-glycoprotein substrate | - | 0.7869 | 78.69% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7965 | 79.65% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.5281 | 52.81% |
| CYP2C19 inhibition | - | 0.6696 | 66.96% |
| CYP2D6 inhibition | - | 0.9691 | 96.91% |
| CYP1A2 inhibition | - | 0.6020 | 60.20% |
| CYP2C8 inhibition | - | 0.5861 | 58.61% |
| CYP inhibitory promiscuity | - | 0.8290 | 82.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.6886 | 68.86% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7234 | 72.34% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9417 | 94.17% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | III | 0.4487 | 44.87% |
| Estrogen receptor binding | + | 0.8236 | 82.36% |
| Androgen receptor binding | + | 0.6888 | 68.88% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.8710 | 87.10% |
| Aromatase binding | + | 0.7118 | 71.18% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8066 | 80.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6356 | 63.56% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 96.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.45% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.64% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.54% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.68% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.98% | 82.69% |
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 | 14239616 |
| LOTUS | LTS0274466 |
| wikiData | Q105244291 |