[(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-4b,8,8,10a-tetramethyl-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
| Internal ID | 77fcf8ce-f1d4-44b6-b323-2f6a7074d72e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-4b,8,8,10a-tetramethyl-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O4/c1-17-8-9-19(14-20(17)29)27(30)13-10-22-25(5,16-27)15-21(31-18(2)28)23-24(3,4)11-7-12-26(22,23)6/h8,19,21-23,30H,7,9-16H2,1-6H3/t19-,21+,22-,23-,25-,26+,27+/m0/s1 |
| InChI Key | ZTMQHXLRDHJYRQ-DMYJDGCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-4b,8,8,10a-tetramethyl-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19-episuberitenone.jpg "2D Structure of [(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-4b,8,8,10a-tetramethyl-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5175 | 51.75% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9067 | 90.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | - | 0.2986 | 29.86% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | - | 0.4762 | 47.62% |
| P-glycoprotein substrate | - | 0.6714 | 67.14% |
| CYP3A4 substrate | + | 0.7012 | 70.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9177 | 91.77% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.8544 | 85.44% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8861 | 88.61% |
| CYP2C8 inhibition | - | 0.6053 | 60.53% |
| CYP inhibitory promiscuity | - | 0.9319 | 93.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.6570 | 65.70% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | + | 0.5716 | 57.16% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4399 | 43.99% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.5850 | 58.50% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5702 | 57.02% |
| Acute Oral Toxicity (c) | III | 0.7361 | 73.61% |
| Estrogen receptor binding | + | 0.8567 | 85.67% |
| Androgen receptor binding | + | 0.6491 | 64.91% |
| Thyroid receptor binding | + | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | + | 0.8452 | 84.52% |
| Aromatase binding | + | 0.7090 | 70.90% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.93% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.64% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.60% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.40% | 94.08% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.21% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.25% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.64% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.15% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.20% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.02% | 93.03% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.29% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.89% | 93.56% |
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 | 101735928 |
| LOTUS | LTS0047185 |
| wikiData | Q105383030 |