15-(5,6-Dimethylheptan-2-yl)-18-methoxy-10,14-dimethyl-6-methylidene-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
| Internal ID | be2a4598-4448-4471-93a3-b87bd03717ad |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylheptan-2-yl)-18-methoxy-10,14-dimethyl-6-methylidene-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)22-11-16-29(32-8)28(22,7)15-13-25-27(6)14-12-24(31)21(5)23(27)17-26-30(25,29)33-26/h18-20,22-26,31H,5,9-17H2,1-4,6-8H3 |
| InChI Key | GKHFGEBUACPMBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylheptan-2-yl)-18-methoxy-10,14-dimethyl-6-methylidene-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/412976f0-843a-11ee-a145-cdc4011f2074.jpg "2D Structure of 15-(5,6-Dimethylheptan-2-yl)-18-methoxy-10,14-dimethyl-6-methylidene-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.5460 | 54.60% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4993 | 49.93% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8224 | 82.24% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5236 | 52.36% |
| P-glycoprotein inhibitior | - | 0.5539 | 55.39% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.7064 | 70.64% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7134 | 71.34% |
| CYP3A4 inhibition | - | 0.6474 | 64.74% |
| CYP2C9 inhibition | + | 0.5636 | 56.36% |
| CYP2C19 inhibition | + | 0.5363 | 53.63% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.6791 | 67.91% |
| CYP2C8 inhibition | - | 0.5658 | 56.58% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6620 | 66.20% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8942 | 89.42% |
| Skin irritation | - | 0.6096 | 60.96% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4384 | 43.84% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5790 | 57.90% |
| skin sensitisation | - | 0.7318 | 73.18% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4740 | 47.40% |
| Acute Oral Toxicity (c) | III | 0.3751 | 37.51% |
| Estrogen receptor binding | + | 0.7194 | 71.94% |
| Androgen receptor binding | + | 0.7553 | 75.53% |
| Thyroid receptor binding | + | 0.6382 | 63.82% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.7371 | 73.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 95.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.28% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.14% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.73% | 90.17% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.87% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.22% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.52% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.05% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.80% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.71% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.79% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.69% | 97.28% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.11% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.57% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
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 | 73810133 |
| LOTUS | LTS0159941 |
| wikiData | Q105009991 |