[(1R,3aS,3bR,5aS,6S,8aR,8bS,10aR)-8a,10a-dimethyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
| Internal ID | 8c510933-50eb-4f29-aacf-da6b94325dac |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(1R,3aS,3bR,5aS,6S,8aR,8bS,10aR)-8a,10a-dimethyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol |
| SMILES (Canonical) | CC(C)CC=CC(C)C1C=CC2C1(CCC3C2CCC4C3(CCC4CO)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/CC(C)C)[C@H]1C=C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]4CO)C)C |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h6,8,11-12,18-25,28H,7,9-10,13-17H2,1-5H3/b8-6+/t19-,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1 |
| InChI Key | KVLLAXYBNMUFSZ-NDJBLLPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of [(1R,3aS,3bR,5aS,6S,8aR,8bS,10aR)-8a,10a-dimethyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/c9c34590-8554-11ee-9898-a9fd23a97038.jpg "2D Structure of [(1R,3aS,3bR,5aS,6S,8aR,8bS,10aR)-8a,10a-dimethyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol")
| 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 | 96.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.78% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.75% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.93% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.62% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.80% | 99.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.55% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.89% | 98.35% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.85% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.79% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.18% | 96.38% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.99% | 89.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.43% | 97.79% |
| CHEMBL268 | P43235 | Cathepsin K | 81.35% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163054316 |
| LOTUS | LTS0129980 |
| wikiData | Q105146594 |