15-(5,6-Dimethylhept-3-en-2-yl)-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione
| Internal ID | 6ba9e1a3-c76b-401a-b68f-0855c66e7ee8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C(O4)C(=O)C5=CC(=O)CCC35C)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C(O4)C(=O)C5=CC(=O)CCC35C)C |
| InChI | InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)20-9-10-22-26(20,5)14-12-23-27(6)13-11-19(29)15-21(27)24(30)25-28(22,23)31-25/h7-8,15-18,20,22-23,25H,9-14H2,1-6H3 |
| InChI Key | APUOKZOJSMYJCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9ff941a0-8626-11ee-9089-6b7dcf8dc8ed.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.5661 | 56.61% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6935 | 69.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.9847 | 98.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8289 | 82.89% |
| P-glycoprotein inhibitior | + | 0.7524 | 75.24% |
| P-glycoprotein substrate | - | 0.7832 | 78.32% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.7245 | 72.45% |
| CYP2C19 inhibition | - | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.5777 | 57.77% |
| CYP2C8 inhibition | - | 0.5833 | 58.33% |
| CYP inhibitory promiscuity | - | 0.8498 | 84.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5532 | 55.32% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.5311 | 53.11% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7062 | 70.62% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.6260 | 62.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7647 | 76.47% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | + | 0.8277 | 82.77% |
| Androgen receptor binding | + | 0.7199 | 71.99% |
| Thyroid receptor binding | + | 0.6889 | 68.89% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.5944 | 59.44% |
| PPAR gamma | + | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.7350 | 73.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 96.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.22% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.06% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.05% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.18% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.82% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.58% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.15% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.11% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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 | 162815413 |
| LOTUS | LTS0042130 |
| wikiData | Q103816334 |