Abeo-nodulisporisteroid A
| Internal ID | 5c69f2d0-87e0-4318-bb20-4cea46575ce0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[(3S,3aS,5aR,9bR)-3-acetyl-7-[(1S)-1-hydroxyethyl]-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid |
| SMILES (Canonical) | CC1=C(C(=O)C=C2C1(CCC3(C2CCC3C(=O)C)C)CCC(=O)O)C(C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C2[C@@]1(CC[C@]3([C@H]2CC[C@@H]3C(=O)C)C)CCC(=O)O)[C@H](C)O |
| InChI | InChI=1S/C22H30O5/c1-12-20(14(3)24)18(25)11-17-16-6-5-15(13(2)23)21(16,4)9-10-22(12,17)8-7-19(26)27/h11,14-16,24H,5-10H2,1-4H3,(H,26,27)/t14-,15+,16-,21+,22+/m0/s1 |
| InChI Key | MHBCQMRLJQUUKQ-OFQQUKTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.20 |
| 3-[(3S,3aS,5aR,9bR)-3-acetyl-7-[(1S)-1-hydroxyethyl]-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid |
| 3-((3S,3aS,5aR,9bR)-3-acetyl-7-((1S)-1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta(a)naphthalen-5a-yl)propanoic acid |
| RefChem:108496 |
| CHEBI:211511 |
| 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 | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.01% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.75% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.23% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.34% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.07% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.62% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.48% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 139590292 |
| LOTUS | LTS0093199 |
| wikiData | Q105163717 |