(8R,9S,10R,13R,14R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | d0be2273-d8cd-466b-a7cf-766201bcb3da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8R,9S,10R,13R,14R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23?,24-,25?,26-,27+,28+,29-/m1/s1 |
| InChI Key | KZJWDPNRJALLNS-NCCSLVGJSA-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 | 9.30 |
| There are no found synonyms. |
![2D Structure of (8R,9S,10R,13R,14R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9b97a740-84d9-11ee-9eea-c39425168f42.jpg "2D Structure of (8R,9S,10R,13R,14R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|---|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
1.8 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.33% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.89% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.47% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.44% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.42% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.72% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.92% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.06% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.60% | 90.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.25% | 89.05% |
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.
| Clerodendrum chinense |
| Gynochthodes officinalis |
| Kalanchoe marmorata |
| Panax quinquefolius |
| Tamarix gallica |
| Wrightia tinctoria |
| Zea mays |
| PubChem | 137706654 |
| LOTUS | LTS0126002 |
| wikiData | Q104253179 |