Mulin-11-ene-13-alpha-hydroxy-14-alpha-acetoxy-20-oic acid
| Internal ID | c5240241-31bf-4966-9b82-2242306d4859 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Valparane and mulinane diterpenoids |
| IUPAC Name | (3R,3aS,5aS,7R,8S,10aS,10bS)-7-acetyloxy-8-hydroxy-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-13(2)15-6-7-17-16-8-9-21(5,26)18(27-14(3)23)12-20(16,4)10-11-22(15,17)19(24)25/h8-9,13,15-18,26H,6-7,10-12H2,1-5H3,(H,24,25)/t15-,16+,17+,18-,20+,21+,22+/m1/s1 |
| InChI Key | JJIIOGRIIJVYAS-ZELOLHMESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.90 |
| 7-Carboxymethyl-8-hydroxy-3-isopropyl-5a,8-dimethyl-2,3,4,5,5a,6,7,8,10a,10b-decahydro-1H-cyclohepta[e]indene-3a-carboxylic acid |
| cyclohept[e]indene-3a(1H)-carboxylic acid, 7-(acetyloxy)-2,3,4,5,5a,6,7,8,10a,10b-decahydro-8-hydroxy-5a,8-dimethyl-3-(1-methylethyl)-, (3R,3aS,5aS,7R,8S,10aS,10bS)- |
| InChI=1/C22H34O5/c1-13(2)15-6-7-17-16-8-9-21(5,26)18(27-14(3)23)12-20(16,4)10-11-22(15,17)19(24)25/h8-9,13,15-18,26H,6-7,10-12H2,1-5H3,(H,24,25)/t15-,16+,17+,18-,20+,21+,22+/m1/s |
| rel-(3R,3aS,5aS,7R,8S,10aS,10bS)-7-(acetyloxy)-8-hydroxy-3-isopropyl-5a,8-dimethyl-2,3,4,5,5a,6,7,8,10a,10b-decahydrocyclohepta[e]indene-3a(1H)-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.34% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.20% | 90.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.05% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.39% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.60% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.93% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.61% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.60% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.19% | 99.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.89% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.60% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.94% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.73% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.05% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.85% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.15% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.20% | 97.25% |
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.
| Azorella prolifera |
| PubChem | 637310 |
| LOTUS | LTS0085578 |
| wikiData | Q105129675 |