Methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
| Internal ID | 54acbca9-6360-4de6-bf3e-08b82af11366 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1CCC3(C2CC(C4C3(CC(C5C4(CCC(C5(C)C(=O)OC)O)C)OC(=O)C)C)O)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1CCC3(C2CC(C4C3(CC(C5C4(CCC(C5(C)C(=O)OC)O)C)OC(=O)C)C)O)C)C |
| InChI | InChI=1S/C33H52O6/c1-18(2)20-10-13-29(4)21(20)11-15-31(6)24(29)16-22(35)26-30(5)14-12-25(36)33(8,28(37)38-9)27(30)23(39-19(3)34)17-32(26,31)7/h20-27,35-36H,1,10-17H2,2-9H3 |
| InChI Key | DICJXAYCQPWCBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O6 |
| Molecular Weight | 544.80 g/mol |
| Exact Mass | 544.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of Methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dd301960-836c-11ee-be07-6d527c19c2b8.jpg "2D Structure of Methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate")
| 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 | 96.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.53% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.19% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.78% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.36% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.30% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.83% | 97.33% |
| CHEMBL204 | P00734 | Thrombin | 89.55% | 96.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.44% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.24% | 91.07% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.97% | 95.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.93% | 96.43% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.88% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.85% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.19% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.93% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.39% | 97.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.73% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.27% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.65% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.50% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.10% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.16% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
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.
| Eurycorymbus cavaleriei |
| PubChem | 162872521 |
| LOTUS | LTS0018422 |
| wikiData | Q104981146 |