(3S,5S,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
| Internal ID | 36a7c5d5-5aed-4d04-9c76-55686063f228 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (3S,5S,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | CC(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C |
| InChI | InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-19-15-24(28)23-14-18(27)10-12-26(23,5)22(19)11-13-25(20,21)4/h6-7,15-18,20-24,27-28H,8-14H2,1-5H3/b7-6+/t17-,18+,20-,21+,22+,23-,24-,25-,26-/m1/s1 |
| InChI Key | RIWBQNHUVYKGFB-WNLKHLONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O2 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0a617780-85c3-11ee-936e-e3f43c0a1c32.jpg "2D Structure of (3S,5S,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol")
| 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 | 95.19% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.95% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.87% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.83% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.16% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.58% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.50% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.02% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.85% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.00% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.53% | 96.38% |
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 | 14483870 |
| LOTUS | LTS0080552 |
| wikiData | Q105026400 |