methyl (E)-5-[(1R,2R,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate
Internal ID | 66d39e81-e8eb-4d80-ac88-5d9749b86cba |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
IUPAC Name | methyl (E)-5-[(1R,2R,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate |
SMILES (Canonical) | CC(=CC(=O)OC)CCC1C2(CCCC(C2C=CC1(C)O)(C)C)C |
SMILES (Isomeric) | C/C(=C\C(=O)OC)/CC[C@@H]1[C@]2(CCCC([C@H]2C=C[C@@]1(C)O)(C)C)C |
InChI | InChI=1S/C21H34O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h10,13-14,16-17,23H,7-9,11-12H2,1-6H3/b15-14+/t16-,17-,20+,21-/m1/s1 |
InChI Key | BIOPMYGYFZQVTC-RFKCQQNWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H34O3 |
Molecular Weight | 334.50 g/mol |
Exact Mass | 334.25079494 g/mol |
Topological Polar Surface Area (TPSA) | 46.50 Ų |
XlogP | 5.30 |
There are no found synonyms. |
![2D Structure of methyl (E)-5-[(1R,2R,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate 2D Structure of methyl (E)-5-[(1R,2R,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6fea41b0-8430-11ee-bc66-6f2df298c0e5.jpg)
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.94% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.56% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.71% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.41% | 91.07% |
CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.46% | 97.56% |
CHEMBL233 | P35372 | Mu opioid receptor | 86.76% | 97.93% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.55% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.85% | 91.24% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.96% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 83.46% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.85% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.74% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.72% | 94.75% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
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 ladanifer |
PubChem | 162893419 |
LOTUS | LTS0205768 |
wikiData | Q104936649 |