(1R,3aR,5aR,5bS,7aR,9S,11aR,11bR,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
| Internal ID | b499adff-3122-4f65-8c7e-c391b1e1b165 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids |
| IUPAC Name | (1R,3aR,5aR,5bS,7aR,9S,11aR,11bR,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C(C3CC2)(CCC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]([C@@H]3CC2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C |
| InChI | InChI=1S/C29H48O/c1-18(2)19-10-14-27(5)15-11-21-20(25(19)27)8-9-23-28(21,6)16-12-22-26(3,4)24(30)13-17-29(22,23)7/h19-25,30H,1,8-17H2,2-7H3/t19-,20-,21+,22-,23+,24-,25+,27+,28-,29-/m0/s1 |
| InChI Key | WZKZWFVXLFHXFB-QSBZTYRMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bS,7aR,9S,11aR,11bR,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5527f090-855e-11ee-af2e-759415eaea5d.jpg "2D Structure of (1R,3aR,5aR,5bS,7aR,9S,11aR,11bR,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.23% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.80% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.31% | 98.10% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 91.18% | 95.42% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.63% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.29% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.83% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.00% | 92.97% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.83% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.61% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.58% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.99% | 97.93% |
| CHEMBL204 | P00734 | Thrombin | 82.46% | 96.01% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.91% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.43% | 91.11% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.28% | 100.00% |
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.
| Aster baccharoides |
| PubChem | 163045539 |
| LOTUS | LTS0102706 |
| wikiData | Q105323306 |