(3S,4S,5R,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 5d23d687-b63b-4ade-b9d4-139c1691680b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,4S,5R,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C)\C(C)C |
| InChI | InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,20-22,24-25,28,32H,10-19H2,1-8H3/b23-9-/t21-,22+,24-,25-,28+,29+,30-,31+/m1/s1 |
| InChI Key | WJNCLXFJDFOIKU-VQMKHXSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5R,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/45161ba0-8690-11ee-9970-e1899e1f2c79.jpg "2D Structure of (3S,4S,5R,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|---|
| 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 | 97.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.17% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.46% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.37% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.80% | 95.92% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.18% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.95% | 95.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.22% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.67% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
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 | 163019902 |
| LOTUS | LTS0150117 |
| wikiData | Q105306942 |