5-[7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
| Internal ID | 17519b1e-0d6e-4acf-a453-b82f36800e9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 5-[7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H77NO8/c1-23(19-24(2)34(48)35(49)29(47)21-53-38-33(45)36(50)37(51)44(38,52)22-46)27-13-16-40(7)28(27)14-17-42(9)31(40)11-12-32-41(8)20-25(3)26(4)39(5,6)30(41)15-18-43(32,42)10/h11-12,23-38,46-52H,13-22,45H2,1-10H3/t23?,24?,25?,26-,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,40-,41-,42+,43+,44?/m0/s1 |
| InChI Key | ICVMHEYNHYJMDK-FYXVWVBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H77NO8 |
| Molecular Weight | 748.10 g/mol |
| Exact Mass | 747.56491841 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of 5-[7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/022e4d40-85c3-11ee-bd08-0b23e818b93f.jpg "2D Structure of 5-[7-[(3R,5aR,5bR,9S,11aS,13bS)-5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.81% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.66% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.31% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.78% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.09% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.63% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.77% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.06% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.03% | 93.18% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 87.06% | 95.27% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.65% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.25% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.14% | 87.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.72% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.90% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.81% | 98.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.77% | 98.35% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.36% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.27% | 91.07% |
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 | 139583669 |
| LOTUS | LTS0096710 |
| wikiData | Q105111184 |