15-(5,6-Dimethylheptan-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 7fcd61ba-26fd-4d9b-b3af-04e2ea4b0257 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylheptan-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30H,7-14H2,1-6H3 |
| InChI Key | GLJKDOOTTFSYAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylheptan-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/cbd8eb50-8652-11ee-ba95-f96ebb0ea339.jpg "2D Structure of 15-(5,6-Dimethylheptan-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | - | 0.5885 | 58.85% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5492 | 54.92% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4693 | 46.93% |
| P-glycoprotein inhibitior | - | 0.5667 | 56.67% |
| P-glycoprotein substrate | + | 0.6403 | 64.03% |
| CYP3A4 substrate | + | 0.7166 | 71.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7611 | 76.11% |
| CYP3A4 inhibition | - | 0.7618 | 76.18% |
| CYP2C9 inhibition | - | 0.7258 | 72.58% |
| CYP2C19 inhibition | - | 0.8159 | 81.59% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.7257 | 72.57% |
| CYP2C8 inhibition | - | 0.6964 | 69.64% |
| CYP inhibitory promiscuity | - | 0.9193 | 91.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4726 | 47.26% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7760 | 77.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5996 | 59.96% |
| Acute Oral Toxicity (c) | III | 0.3654 | 36.54% |
| Estrogen receptor binding | + | 0.7615 | 76.15% |
| Androgen receptor binding | + | 0.7849 | 78.49% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.7024 | 70.24% |
| Aromatase binding | + | 0.6166 | 61.66% |
| PPAR gamma | - | 0.5133 | 51.33% |
| Honey bee toxicity | - | 0.6905 | 69.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9536 | 95.36% |
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 | 96.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.59% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.61% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.04% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.68% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.25% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.32% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.05% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 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 | 73315289 |
| LOTUS | LTS0168955 |
| wikiData | Q104167274 |