(E,6R)-6-[(1S,3R,6S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
| Internal ID | 84a38736-7696-4b57-8a17-ff4e444901de |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (E,6R)-6-[(1S,3R,6S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22?,23?,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | CYHOTEDWAOHQLA-MICUQISJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (E,6R)-6-[(1S,3R,6S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9ebf6dd0-864d-11ee-b277-7bc4b8bb2552.jpg "2D Structure of (E,6R)-6-[(1S,3R,6S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-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 | 93.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.12% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.13% | 95.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.03% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.94% | 96.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.77% | 95.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.48% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.16% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.99% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.81% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.51% | 97.93% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.74% | 96.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.70% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.49% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.28% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.03% | 96.47% |
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.
| Garcinia mangostana |
| Illicium difengpi |
| Mangifera indica |
| PubChem | 145999601 |
| LOTUS | LTS0086923 |
| wikiData | Q104400847 |