[(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
| Internal ID | 453393a3-243a-44ad-a9ab-1dc8a1755aec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O4/c1-19(33)36-22-18-32(9)24(30(7)15-10-14-27(2,3)26(22)30)12-11-23-29(6)16-13-20(28(4,5)35)25(29)21(34)17-31(23,32)8/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26-,29+,30+,31+,32+/m0/s1 |
| InChI Key | VXNFCASCDKAKFQ-WZNQLRTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H54O4 |
| Molecular Weight | 502.80 g/mol |
| Exact Mass | 502.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a4e85a50-85d3-11ee-87a2-e59a973153e5.jpg "2D Structure of [(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate")
| 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 | 97.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.26% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.81% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.50% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.41% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.35% | 94.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.96% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.49% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.70% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.40% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.02% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.36% | 94.97% |
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 | 21582904 |
| LOTUS | LTS0124728 |
| wikiData | Q105298596 |