(2S,3R,4R,7S)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-aminooctane-2,3,4-triol
| Internal ID | a1de13c2-eb00-42bb-90cb-be1eccab906c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | (2S,3R,4R,7S)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-aminooctane-2,3,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H63NO3/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,37-39H,8-21,36H2,1-7H3/t22-,23+,24-,25+,26-,27-,28+,29+,30+,32-,33-,34+,35+/m0/s1 |
| InChI Key | DYJIJIUSBPCLMI-NUJFMENSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H63NO3 |
| Molecular Weight | 545.90 g/mol |
| Exact Mass | 545.48079487 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,7S)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-aminooctane-2,3,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/dd4c1770-859b-11ee-9b34-4dc07b0bafdc.jpg "2D Structure of (2S,3R,4R,7S)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-aminooctane-2,3,4-triol")
| 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 | 98.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.85% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.49% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.89% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.88% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.59% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.60% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.58% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.03% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.37% | 95.92% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.73% | 93.18% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.49% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.85% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.28% | 90.71% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.89% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.55% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.28% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.76% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.76% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.67% | 91.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.34% | 96.61% |
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 | 100978430 |
| LOTUS | LTS0143674 |
| wikiData | Q104991393 |