3-[6,9a,9b-Trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | d177f19b-d3f4-4e64-b16e-f879c108d66f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(C)(CC=CC(C)(CO)O)O)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(C)(CC=CC(C)(CO)O)O)C)C |
| InChI | InChI=1S/C30H50O5/c1-20(2)21-11-18-29(6)24(27(21,4)16-13-25(32)33)10-9-22-23(12-17-28(22,29)5)30(7,35)15-8-14-26(3,34)19-31/h8,14,21-24,31,34-35H,1,9-13,15-19H2,2-7H3,(H,32,33) |
| InChI Key | MOVXCFOJIQLFPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of 3-[6,9a,9b-Trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bfed62b0-8582-11ee-8cea-ff5e7bc1110b.jpg "2D Structure of 3-[6,9a,9b-Trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.27% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.99% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.18% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.87% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.31% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.93% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.79% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.89% | 96.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.85% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.95% | 94.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.63% | 91.19% |
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.
| Alnus japonica |
| PubChem | 162879015 |
| LOTUS | LTS0108217 |
| wikiData | Q105169202 |