Methyl 2-ethynyl-3,10-dihydroxy-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
| Internal ID | 8f38298b-cb95-4e7a-a8e4-29a65849d9ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | methyl 2-ethynyl-3,10-dihydroxy-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-6-12-14(22)10-13-18(17(12)19(24)25-5)15(23)11-16-20(2,3)8-7-9-21(13,16)4/h1,13-16,18,22-23H,7-11H2,2-5H3 |
| InChI Key | XEVVUKFJYJTXHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.10% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.46% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.13% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.13% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.93% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.21% | 97.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.10% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.80% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.60% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.46% | 100.00% |
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.
| Chamaecrista greggii |
| PubChem | 73825530 |
| LOTUS | LTS0124792 |
| wikiData | Q105326806 |