3-[3-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | ecfbac8a-cf2c-4c10-9c24-6607044cbea4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3-[3-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-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)(CCC(C(=C)C)O)O)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(C)(CCC(C(=C)C)O)O)C)C |
| InChI | InChI=1S/C30H50O4/c1-19(2)21-11-17-29(7)25(27(21,5)15-14-26(32)33)10-9-22-23(12-16-28(22,29)6)30(8,34)18-13-24(31)20(3)4/h21-25,31,34H,1,3,9-18H2,2,4-8H3,(H,32,33) |
| InChI Key | HHLNMULUIBCHEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of 3-[3-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-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/2023/11/17aaf300-863f-11ee-b6d0-718c006cdcd7.jpg "2D Structure of 3-[3-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-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 | 99.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.98% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.10% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.81% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.66% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.31% | 89.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.21% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.54% | 95.89% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.33% | 92.26% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.20% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
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 | 162929478 |
| LOTUS | LTS0064614 |
| wikiData | Q105028358 |