N-[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)-2,3,4-trihydroxyoctyl]hexadec-9-enamide
| Internal ID | c09aab51-0fa0-458c-879f-286fb84dd81b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | N-[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)-2,3,4-trihydroxyoctyl]hexadec-9-enamide |
| SMILES (Canonical) | CCCCCCC=CCCCCCCCC(=O)NCC(C(C(CCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O)O)O |
| SMILES (Isomeric) | CCCCCCC=CCCCCCCCC(=O)NCC(C(C(CCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O)O)O |
| InChI | InChI=1S/C51H91NO4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-45(55)52-36-41(54)46(56)40(53)25-24-37(2)38-28-33-48(5)39(38)29-34-50(7)43(48)26-27-44-49(6)32-22-31-47(3,4)42(49)30-35-51(44,50)8/h14-15,37-44,46,53-54,56H,9-13,16-36H2,1-8H3,(H,52,55) |
| InChI Key | VVUXSAGBXAXMMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H91NO4 |
| Molecular Weight | 782.30 g/mol |
| Exact Mass | 781.69481038 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 15.50 |
| There are no found synonyms. |
![2D Structure of N-[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)-2,3,4-trihydroxyoctyl]hexadec-9-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/6f3ca5a0-861b-11ee-a821-492c84b73c4f.jpg "2D Structure of N-[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)-2,3,4-trihydroxyoctyl]hexadec-9-enamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.99% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.49% | 95.17% |
| CHEMBL240 | Q12809 | HERG | 97.05% | 89.76% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.00% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.57% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.49% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.18% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.50% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.90% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.47% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.66% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.62% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.90% | 82.69% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.04% | 89.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.69% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.40% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.37% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.12% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.92% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.59% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.08% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.74% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.20% | 95.71% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.84% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.73% | 94.66% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.38% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.79% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.62% | 91.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.28% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.00% | 93.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.50% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.46% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.23% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.02% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.80% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.75% | 82.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.54% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.82% | 94.73% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 162979322 |
| LOTUS | LTS0111827 |
| wikiData | Q104199830 |