(1S,2R,5S,7R,9S,12R,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
| Internal ID | caf7e318-4f6a-4c16-a987-0bbb3469875d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (1S,2R,5S,7R,9S,12R,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/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/h16,18-21,23-26,30H,7-15,17H2,1-6H3/t19-,20-,21+,23-,24+,25+,26+,27-,28-,29+/m1/s1 |
| InChI Key | ORSGOYIZHGXIIP-AYMDEYKRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,7R,9S,12R,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e3c247c0-8046-11ee-87ce-192a4f55c432.jpg "2D Structure of (1S,2R,5S,7R,9S,12R,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6077 | 60.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4036 | 40.36% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.8031 | 80.31% |
| OATP1B3 inhibitior | + | 0.9780 | 97.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6420 | 64.20% |
| P-glycoprotein inhibitior | - | 0.5477 | 54.77% |
| P-glycoprotein substrate | + | 0.5438 | 54.38% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7134 | 71.34% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.7088 | 70.88% |
| CYP2C19 inhibition | - | 0.6910 | 69.10% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.7251 | 72.51% |
| CYP2C8 inhibition | - | 0.6661 | 66.61% |
| CYP inhibitory promiscuity | - | 0.6405 | 64.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | - | 0.6039 | 60.39% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5237 | 52.37% |
| skin sensitisation | - | 0.5997 | 59.97% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8588 | 85.88% |
| Acute Oral Toxicity (c) | III | 0.3873 | 38.73% |
| Estrogen receptor binding | + | 0.8400 | 84.00% |
| Androgen receptor binding | + | 0.6858 | 68.58% |
| Thyroid receptor binding | + | 0.6514 | 65.14% |
| Glucocorticoid receptor binding | + | 0.8284 | 82.84% |
| Aromatase binding | + | 0.5387 | 53.87% |
| PPAR gamma | + | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 97.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.10% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 94.06% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.24% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.12% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.60% | 82.69% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.06% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.64% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.82% | 93.99% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.97% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.77% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.98% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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 | 101851967 |
| LOTUS | LTS0088734 |
| wikiData | Q105198414 |