beta-Simiarenol
| Internal ID | ab3440f0-a3b9-4ed7-a812-51794eb9d391 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | 3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C |
| SMILES (Isomeric) | CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C |
| InChI | InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3 |
| InChI Key | XVXPXUMUGATHPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Simiaren-3.beta.-ol |
| E:B-Friedohop-5-en-3.beta.-ol |
| (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| XVXPXUMUGATHPD-UHFFFAOYSA-N |
| BAA61594 |
| D:B-Friedo-B':A'-neogammacer-5-en-3.beta.-ol |
| D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3.beta.)- |
| 1H-Cyclopenta[a]chrysene, D:B-friedo-B':A'-neogammacer-5-en-3-ol deriv. |
| 3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.12% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.07% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.94% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.01% | 93.56% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.11% | 87.16% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.39% | 96.61% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.98% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.69% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.25% | 95.93% |
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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| PubChem | 623604 |
| LOTUS | LTS0142151 |
| wikiData | Q105343246 |