2,16-Dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
| Internal ID | 3ec5b1a7-dcad-4f85-8afe-eae25e0c8c3c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 2,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,16,18-19,21,23-26,30H,8-15,17H2,1-6H3 |
| InChI Key | HSTLAAROIVLTQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,16-Dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ec253320-858a-11ee-9e8c-e74760f7a836.jpg "2D Structure of 2,16-Dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6296 | 62.96% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4557 | 45.57% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.7485 | 74.85% |
| OATP1B3 inhibitior | + | 0.9635 | 96.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | - | 0.4620 | 46.20% |
| P-glycoprotein substrate | - | 0.5588 | 55.88% |
| CYP3A4 substrate | + | 0.6822 | 68.22% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7134 | 71.34% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.7194 | 71.94% |
| CYP2C19 inhibition | - | 0.7157 | 71.57% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7032 | 70.32% |
| CYP2C8 inhibition | - | 0.6259 | 62.59% |
| CYP inhibitory promiscuity | - | 0.7643 | 76.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.5896 | 58.96% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5832 | 58.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7544 | 75.44% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5237 | 52.37% |
| skin sensitisation | - | 0.5842 | 58.42% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7932 | 79.32% |
| Acute Oral Toxicity (c) | III | 0.3230 | 32.30% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.6234 | 62.34% |
| Thyroid receptor binding | + | 0.7508 | 75.08% |
| Glucocorticoid receptor binding | + | 0.8591 | 85.91% |
| Aromatase binding | + | 0.5761 | 57.61% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 98.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.90% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.11% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.80% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.82% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.58% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.74% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.12% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.44% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.87% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.86% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.15% | 97.28% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.87% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.41% | 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 | 162983899 |
| LOTUS | LTS0173113 |
| wikiData | Q105033256 |