(3S,5R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | da2b4548-b788-4956-ad51-baa01dba14f7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C |
| InChI | InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19-24,30H,8-18H2,1-7H3/t20-,21-,22-,23+,24-,27+,28-,29+/m1/s1 |
| InChI Key | PZDUAWZXRQLIQU-MQMUTLHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/75554180-86e5-11ee-8b1a-af58d3650aa1.jpg "2D Structure of (3S,5R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13,14-trimethyl-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 | 96.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.69% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.43% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.81% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.59% | 92.78% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.53% | 98.33% |
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 | 163029020 |
| LOTUS | LTS0237540 |
| wikiData | Q105216925 |