(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
| Internal ID | e629baa4-dd25-4acb-a097-515eb465ed18 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-17(2)20(36-35)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(33)34)23(31)15-24(32)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-32,35H,1,7-16H2,2-6H3,(H,33,34)/t18-,19-,20?,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | DBWPILOLPUDSNJ-PEQOZSMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/87243dd0-85ac-11ee-aa9b-e52edd812c7c.jpg "2D Structure of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid")
| 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 | 97.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.34% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.16% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.95% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.52% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.67% | 85.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.87% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.72% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.20% | 93.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.92% | 95.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.64% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.09% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
| CHEMBL4683 | Q12884 | Fibroblast activation protein alpha | 81.56% | 93.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.77% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.49% | 93.04% |
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.
| Markhamia lutea |
| PubChem | 44472194 |
| LOTUS | LTS0125330 |
| wikiData | Q104974895 |