(3S,4S,5S,9S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ce2527c1-1525-4213-bbd4-d34c3bd2a9f9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,4S,5S,9S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C |
| InChI | InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27-,28+,29-,30+/m1/s1 |
| InChI Key | LPZCCMIISIBREI-TVLDHFOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,9S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/95d05cc0-86f7-11ee-b947-e5b011caa996.jpg "2D Structure of (3S,4S,5S,9S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
3.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.79% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.72% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.76% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.41% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.33% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.19% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.88% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.14% | 95.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.09% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.84% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.23% | 98.10% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.54% | 85.30% |
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.
| Nicotiana benthamiana |
| PubChem | 11875937 |
| LOTUS | LTS0146475 |
| wikiData | Q105155424 |