Methyl 3-[3-(7-acetyloxy-2,6-dihydroxy-6-methylhept-4-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]propanoate
| Internal ID | b106465c-0ee0-4add-a4bd-90d6e92e75ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | methyl 3-[3-(7-acetyloxy-2,6-dihydroxy-6-methylhept-4-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]propanoate |
| SMILES (Canonical) | CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(C)(CC=CC(C)(COC(=O)C)O)O)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(C)(CC=CC(C)(COC(=O)C)O)O)C)C |
| InChI | InChI=1S/C33H54O6/c1-22(2)24-13-20-32(7)27(30(24,5)18-15-28(35)38-9)12-11-25-26(14-19-31(25,32)6)33(8,37)17-10-16-29(4,36)21-39-23(3)34/h10,16,24-27,36-37H,1,11-15,17-21H2,2-9H3 |
| InChI Key | XQFCPYJFYCWSPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O6 |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[3-(7-acetyloxy-2,6-dihydroxy-6-methylhept-4-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]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/71fa81f0-8263-11ee-99a6-6fed58052eb7.jpg "2D Structure of Methyl 3-[3-(7-acetyloxy-2,6-dihydroxy-6-methylhept-4-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]propanoate")
| 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 | 97.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.57% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.81% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.41% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.03% | 97.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.60% | 94.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.96% | 94.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.12% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.37% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.34% | 99.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.25% | 95.52% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.01% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.91% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.16% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.15% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 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 | 162948833 |
| LOTUS | LTS0080866 |
| wikiData | Q105339657 |