7-(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-3-yl)-1-[3-(8-cyclohexyloctylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4,5,6-pentol
| Internal ID | 740b8bba-1fbb-4684-9252-fe9aebcec71a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | 7-(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-3-yl)-1-[3-(8-cyclohexyloctylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4,5,6-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H99NO10/c1-34(36-23-28-52(4)37(36)24-29-54(6)41(52)21-22-42-53(5)27-17-26-51(2,3)40(53)25-30-55(42,54)7)44(59)48(63)49(64)45(60)38(58)33-65-50-43(47(62)46(61)39(32-57)66-50)56-31-16-11-9-8-10-13-18-35-19-14-12-15-20-35/h34-50,56-64H,8-33H2,1-7H3 |
| InChI Key | YENKJXDSGUTSNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H99NO10 |
| Molecular Weight | 934.40 g/mol |
| Exact Mass | 933.72689835 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 12.00 |
| There are no found synonyms. |
![2D Structure of 7-(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-3-yl)-1-[3-(8-cyclohexyloctylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4,5,6-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/9bb80340-87e3-11ee-95ac-232570f7ba58.jpg "2D Structure of 7-(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-3-yl)-1-[3-(8-cyclohexyloctylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4,5,6-pentol")
| 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.88% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.64% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.50% | 92.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.94% | 95.93% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 94.04% | 95.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.04% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.89% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.79% | 96.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.95% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.74% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.74% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.34% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.62% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.86% | 97.29% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.79% | 95.92% |
| CHEMBL204 | P00734 | Thrombin | 90.51% | 96.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.42% | 92.62% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.42% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.55% | 92.88% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.35% | 96.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.10% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.09% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.71% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.37% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.68% | 94.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.15% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.06% | 96.61% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.51% | 89.67% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 86.07% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.02% | 94.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.94% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.78% | 95.17% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.61% | 96.28% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.46% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.43% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.38% | 97.14% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.18% | 92.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.16% | 96.61% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.10% | 95.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 83.49% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.45% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.22% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.11% | 97.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.04% | 95.34% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.86% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.76% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.29% | 93.67% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.98% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.78% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.51% | 96.90% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 80.47% | 98.57% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.08% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162882606 |
| LOTUS | LTS0182897 |
| wikiData | Q104201619 |