6-(5,6-Dimethylheptan-2-yl)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane-12,15,17-triol
| Internal ID | d4a47a30-7e6a-4d6c-951c-9b88fe596662 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 6-(5,6-dimethylheptan-2-yl)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane-12,15,17-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 |
| InChI Key | NDAMRELOBOAYDB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(5,6-Dimethylheptan-2-yl)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane-12,15,17-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9b142690-83a7-11ee-8185-4deef61a2664.jpg "2D Structure of 6-(5,6-Dimethylheptan-2-yl)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane-12,15,17-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.6527 | 65.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4931 | 49.31% |
| OATP2B1 inhibitior | - | 0.7195 | 71.95% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7319 | 73.19% |
| P-glycoprotein inhibitior | - | 0.6608 | 66.08% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.6896 | 68.96% |
| CYP3A4 inhibition | - | 0.7273 | 72.73% |
| CYP2C9 inhibition | - | 0.6568 | 65.68% |
| CYP2C19 inhibition | - | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7217 | 72.17% |
| CYP2C8 inhibition | - | 0.7721 | 77.21% |
| CYP inhibitory promiscuity | - | 0.8665 | 86.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.5866 | 58.66% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5592 | 55.92% |
| skin sensitisation | - | 0.7816 | 78.16% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5994 | 59.94% |
| Acute Oral Toxicity (c) | III | 0.3641 | 36.41% |
| Estrogen receptor binding | + | 0.5796 | 57.96% |
| Androgen receptor binding | + | 0.6498 | 64.98% |
| Thyroid receptor binding | + | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | + | 0.6430 | 64.30% |
| Aromatase binding | + | 0.5639 | 56.39% |
| PPAR gamma | + | 0.5598 | 55.98% |
| Honey bee toxicity | - | 0.7248 | 72.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9350 | 93.50% |
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 | 97.38% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.48% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.87% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.17% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.91% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.85% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.90% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.89% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.02% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.74% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.90% | 98.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.52% | 89.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.24% | 92.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.23% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.11% | 97.79% |
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 | 73836842 |
| LOTUS | LTS0274634 |
| wikiData | Q105177464 |