methyl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
Internal ID | 270ec256-73fe-4215-b707-fc5c6e23dbed |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
IUPAC Name | methyl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate |
SMILES (Canonical) | CC1CCC(=C(C)C)C(C1(C)CCC2=COC=C2)CCC(=O)OC |
SMILES (Isomeric) | C[C@@H]1CCC(=C(C)C)[C@H]([C@@]1(C)CCC2=COC=C2)CCC(=O)OC |
InChI | InChI=1S/C21H32O3/c1-15(2)18-7-6-16(3)21(4,12-10-17-11-13-24-14-17)19(18)8-9-20(22)23-5/h11,13-14,16,19H,6-10,12H2,1-5H3/t16-,19-,21+/m1/s1 |
InChI Key | NUSPBUAVDKDEAT-BSIFCXSSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H32O3 |
Molecular Weight | 332.50 g/mol |
Exact Mass | 332.23514488 g/mol |
Topological Polar Surface Area (TPSA) | 39.40 Ų |
XlogP | 5.40 |
There are no found synonyms. |
![2D Structure of methyl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate 2D Structure of methyl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-1s2s3r-2-2-furan-3-ylethyl-23-dimethyl-6-propan-2-ylidenecyclohexylpropanoate.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.30% | 83.82% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.99% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.47% | 94.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.69% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.18% | 95.50% |
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.
Tessmannia densiflora |
PubChem | 44472193 |
LOTUS | LTS0272455 |
wikiData | Q105186008 |