(E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecanyl]hept-2-enoic acid
| Internal ID | ac2a534d-57be-438b-9538-76aff0f00021 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 2-(hydroxymethyl)-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(CO)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | CC(CCC=C(CO)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| InChI | InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34) |
| InChI Key | YWPLTMNXKKXXII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.20 |
| (E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecanyl]hept-2-enoic acid |
![2D Structure of (E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecanyl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9982e1a0-859d-11ee-b389-213ab0a4070d.jpg "2D Structure of (E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecanyl]hept-2-enoic 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 | 92.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.39% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.48% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.93% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.57% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.83% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.97% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.78% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.23% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.90% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.16% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.07% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.50% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.26% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.79% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.31% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.05% | 90.08% |
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.
| Mangifera indica |
| PubChem | 72729875 |
| LOTUS | LTS0089864 |
| wikiData | Q105367004 |