(6R)-6-[(1S,3R,6S,8R,11S,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-en-4-one
| Internal ID | b388acbf-da7c-4eff-8796-372a55d46d72 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (6R)-6-[(1S,3R,6S,8R,11S,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-en-4-one |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| InChI | InChI=1S/C30H48O2/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(32)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25,32H,8-15,17-18H2,1-7H3/t20-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
| InChI Key | SHDLDZAFCBVGKJ-IVUVJCJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(1S,3R,6S,8R,11S,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-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/cdd8ed30-8403-11ee-ac7e-875920780bfc.jpg "2D Structure of (6R)-6-[(1S,3R,6S,8R,11S,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-en-4-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.05% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.49% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.07% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.73% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.92% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.89% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.68% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.34% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.80% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.63% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.23% | 97.21% |
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.
| Guarea guidonia |
| Guarea macrophylla |
| Monocyclanthus vignei |
| PubChem | 101637203 |
| LOTUS | LTS0059223 |
| wikiData | Q105252898 |