3-[3-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | d05876d8-326d-4d32-af8e-be08715f007c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3-[3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)(C1CCC2(C1C(CC3C2(CCC(C3(C)CCC(=O)O)C(=C)C)C)OC4C(C(C(CO4)O)O)O)C)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)(C1CCC2(C1C(CC3C2(CCC(C3(C)CCC(=O)O)C(=C)C)C)OC4C(C(C(CO4)O)O)O)C)O |
| InChI | InChI=1S/C36H60O8/c1-20(2)22(5)10-17-36(9,42)24-12-16-35(8)29(24)26(44-32-31(41)30(40)25(37)19-43-32)18-27-33(6,14-13-28(38)39)23(21(3)4)11-15-34(27,35)7/h20,23-27,29-32,37,40-42H,3,5,10-19H2,1-2,4,6-9H3,(H,38,39) |
| InChI Key | UQAZIPIFDVMYDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O8 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of 3-[3-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4f73c970-8638-11ee-af3d-957a564f5986.jpg "2D Structure of 3-[3-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxyoxan-2-yl)oxy-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 | 99.22% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.89% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.73% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.42% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.53% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.15% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.26% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.25% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.37% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.18% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.24% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.91% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.02% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.17% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.88% | 97.86% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.80% | 92.78% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.58% | 82.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.39% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
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 pendula |
| Alnus serrulatoides |
| Alnus sieboldiana |
| PubChem | 14707635 |
| LOTUS | LTS0207849 |
| wikiData | Q105277118 |