[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
| Internal ID | 5c018939-3229-46bf-b354-9085e182abbd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,24-25,27,35-39,41-43H,8-11,14,17-23,26,28-34H2,1-7H3/b13-12-,16-15-,25-24+/t36-,37+,38-,39-,41+,42-,43-,45-,46+/m0/s1 |
| InChI Key | UOJOULYYDYIENL-HCAFHACDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H76O2 |
| Molecular Weight | 661.10 g/mol |
| Exact Mass | 660.58453166 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 15.10 |
| Atomic LogP (AlogP) | 13.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/95255140-8849-11ee-beda-cd96b5d8f416.jpg "2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8090 | 80.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.7359 | 73.59% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9903 | 99.03% |
| P-glycoprotein inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein substrate | + | 0.5626 | 56.26% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | + | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9248 | 92.48% |
| CYP2C8 inhibition | + | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | - | 0.5066 | 50.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.5214 | 52.14% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7077 | 70.77% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | + | 0.5849 | 58.49% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7427 | 74.27% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.7797 | 77.97% |
| Androgen receptor binding | + | 0.5898 | 58.98% |
| Thyroid receptor binding | - | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.6463 | 64.63% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | + | 0.6252 | 62.52% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6878 | 68.78% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.65% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.14% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.03% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.16% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.37% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.26% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.08% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.93% | 95.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.88% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.74% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.25% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.09% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 90.92% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.70% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.53% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.20% | 96.47% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.09% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.04% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.22% | 87.16% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.08% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.74% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.41% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.07% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.56% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.36% | 92.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.26% | 94.97% |
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 | 163067630 |
| LOTUS | LTS0178950 |
| wikiData | Q105276412 |