(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | b125fa11-d359-4e4b-aa7a-d819150d9c40 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](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](C4)OC)C)C)C(C)C |
| InChI | InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h12,20-24,26-28H,8-11,13-19H2,1-7H3/t21-,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | XHGNZECTKQUORD-ZVWIDSQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/bc4dfd80-848c-11ee-b746-712f87abd666.jpg "2D Structure of (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene")
| 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 | 98.31% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 98.22% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.08% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.88% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.07% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.21% | 92.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.55% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.05% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.40% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.09% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.77% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.99% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.61% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.74% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.04% | 97.79% |
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.
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| There are no matching plants. |
| PubChem | 162878746 |
| LOTUS | LTS0103664 |
| wikiData | Q105328102 |