15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
| Internal ID | dc5eee0f-9a95-4071-95d8-b4d76190e00b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,17-25,29H,9-16H2,1-6H3 |
| InChI Key | NJWNOPZHMZOOOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O2 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/15-56-dimethylhept-3-en-2-yl-216-dimethyl-8-oxapentacyclo97002707901216octadecan-5-ol.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5300 | 53.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4330 | 43.30% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8182 | 81.82% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6527 | 65.27% |
| P-glycoprotein inhibitior | - | 0.6113 | 61.13% |
| P-glycoprotein substrate | - | 0.6538 | 65.38% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7296 | 72.96% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.6686 | 66.86% |
| CYP2C19 inhibition | - | 0.5937 | 59.37% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.5228 | 52.28% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9658 | 96.58% |
| Skin irritation | - | 0.5698 | 56.98% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6615 | 66.15% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6840 | 68.40% |
| skin sensitisation | - | 0.5881 | 58.81% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7658 | 76.58% |
| Acute Oral Toxicity (c) | III | 0.3979 | 39.79% |
| Estrogen receptor binding | + | 0.8171 | 81.71% |
| Androgen receptor binding | + | 0.7853 | 78.53% |
| Thyroid receptor binding | + | 0.6496 | 64.96% |
| Glucocorticoid receptor binding | + | 0.6738 | 67.38% |
| Aromatase binding | + | 0.5615 | 56.15% |
| PPAR gamma | + | 0.5563 | 55.63% |
| Honey bee toxicity | - | 0.5819 | 58.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 | 96.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.86% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.75% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.87% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.60% | 85.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.11% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.39% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.59% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.64% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.04% | 96.21% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.34% | 97.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.72% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.21% | 97.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.13% | 95.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.99% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.17% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85181255 |
| LOTUS | LTS0091520 |
| wikiData | Q104172567 |