methyl (3R)-5-[(1S,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
| Internal ID | f57d35df-bfa1-43b9-9e6d-4dba00b3e4b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (3R)-5-[(1S,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O4/c1-14(13-18(23)25-6)9-11-19(3)15(2)10-12-20(4)16(19)7-8-17(22)21(20,5)24/h14-17,22,24H,7-13H2,1-6H3/t14-,15-,16-,17-,19+,20-,21+/m1/s1 |
| InChI Key | SIPUAJNOWFIDSZ-BQBAGJLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H38O4 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of methyl (3R)-5-[(1S,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/268296e0-8610-11ee-90b4-8be5b6875560.jpg "2D Structure of methyl (3R)-5-[(1S,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate")
| 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 | 96.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.58% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.75% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.04% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.88% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.84% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.27% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.01% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.76% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.71% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.55% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.10% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.95% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.73% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.72% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.81% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.42% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.08% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.87% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.34% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.62% | 99.17% |
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.
| Cistus populifolius |
| PubChem | 162961993 |
| LOTUS | LTS0095693 |
| wikiData | Q105253950 |