2-[2-(4,6-Dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-1-methyl-5-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]ethyl acetate
| Internal ID | da0f8aaf-b624-41f4-824c-d55b346373c6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 2-[2-(4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-1-methyl-5-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]ethyl acetate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC(C1(C)CCOC(=O)C)C2=CC(C3CC(CCC3(C2=O)C)O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC(C1(C)CCOC(=O)C)C2=CC(C3CC(CCC3(C2=O)C)O)O |
| InChI | InChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h17-18,20,22,24-27,32-33H,3,8-16H2,1-2,4-7H3 |
| InChI Key | OXUORJYMAXIVJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[2-(4,6-Dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-1-methyl-5-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ce89fb0-85bf-11ee-9437-8d837804e2ed.jpg "2D Structure of 2-[2-(4,6-Dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-1-methyl-5-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]ethyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.6243 | 62.43% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9100 | 91.00% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8160 | 81.60% |
| OATP1B3 inhibitior | + | 0.7906 | 79.06% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7525 | 75.25% |
| BSEP inhibitior | + | 0.9183 | 91.83% |
| P-glycoprotein inhibitior | + | 0.6159 | 61.59% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.8108 | 81.08% |
| CYP2C9 inhibition | - | 0.8212 | 82.12% |
| CYP2C19 inhibition | - | 0.9254 | 92.54% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.9189 | 91.89% |
| CYP2C8 inhibition | + | 0.4864 | 48.64% |
| CYP inhibitory promiscuity | - | 0.8095 | 80.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | + | 0.5186 | 51.86% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6130 | 61.30% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4787 | 47.87% |
| Acute Oral Toxicity (c) | III | 0.5110 | 51.10% |
| Estrogen receptor binding | + | 0.7431 | 74.31% |
| Androgen receptor binding | + | 0.7096 | 70.96% |
| Thyroid receptor binding | + | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.7611 | 76.11% |
| Aromatase binding | + | 0.6038 | 60.38% |
| PPAR gamma | - | 0.5263 | 52.63% |
| Honey bee toxicity | - | 0.6949 | 69.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.88% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.91% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.06% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.87% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.21% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.74% | 85.30% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.41% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.97% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.60% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.93% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
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 | 56670794 |
| LOTUS | LTS0112696 |
| wikiData | Q105202950 |