(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ab672161-ab8d-45a7-b2f4-f1a3930feff9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O6/c1-8-22(34(3,4)5)10-9-21(2)26-13-14-27-25-12-11-23-19-24(15-17-35(23,6)28(25)16-18-36(26,27)7)41-33-32(40)31(39)30(38)29(20-37)42-33/h9-11,21-22,24-33,37-40H,8,12-20H2,1-7H3/b10-9+/t21-,22+,24-,25-,26+,27-,28-,29+,30+,31-,32+,33+,35-,36+/m0/s1 |
| InChI Key | FNGFDRHLEQKDDQ-DHHLVEFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H60O6 |
| Molecular Weight | 588.90 g/mol |
| Exact Mass | 588.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4d64c5a0-85dd-11ee-815a-a5518b3362cf.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.63% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.66% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.79% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.53% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.98% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.49% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.93% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.99% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.01% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.03% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.43% | 95.71% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.12% | 89.92% |
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.
To see more specific details click the taxa you are interested in.
| Ocimum basilicum |
| PubChem | 163036979 |
| LOTUS | LTS0220328 |
| wikiData | Q104998287 |