(3R,5R,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 07d4a4b5-4819-404f-8afc-03c1a6157910 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5R,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CCCC(=C)C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(=C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h21-26,31H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25+,26-,28-,29+,30-/m1/s1 |
| InChI Key | ANNIBMZPMMREFD-SBMHKAGSSA-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) | 20.20 Ų |
| XlogP | 10.40 |
| There are no found synonyms. |
![2D Structure of (3R,5R,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/28c289d0-8602-11ee-ab75-a755c5f8a948.jpg "2D Structure of (3R,5R,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-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 |
|---|---|---|---|---|---|
| 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 | 97.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.98% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.02% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.91% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.16% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.52% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.49% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.89% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.66% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.08% | 89.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.43% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.26% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.04% | 95.89% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 85.74% | 97.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.62% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.24% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 84.33% | 95.42% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.92% | 97.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.81% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.47% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.25% | 93.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.21% | 92.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.97% | 98.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.82% | 99.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.68% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.63% | 85.31% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.43% | 92.98% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.39% | 90.08% |
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.
| Butea monosperma |
| PubChem | 15552165 |
| LOTUS | LTS0116791 |
| wikiData | Q104915293 |