(1S,2R,5S,8R,9S,10R,13R,14R,15R,18S)-8-(hydroxymethyl)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic acid
| Internal ID | 28560fe6-4bce-43e8-8ace-30a7d79cc631 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,5S,8R,9S,10R,13R,14R,15R,18S)-8-(hydroxymethyl)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C(=O)O)(CCC5C4(C(CC5(C)C)CO)C)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C(=O)O)(CC[C@@H]5[C@@]4([C@@H](CC5(C)C)CO)C)C)C(=O)O |
| InChI | InChI=1S/C30H46O5/c1-17(2)19-9-12-29(24(32)33)13-14-30(25(34)35)20(23(19)29)7-8-22-27(30,5)11-10-21-26(3,4)15-18(16-31)28(21,22)6/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19-,20+,21-,22-,23+,27+,28-,29-,30+/m0/s1 |
| InChI Key | HNQFXRQBVKRLFF-LSCXMKQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,8R,9S,10R,13R,14R,15R,18S)-8-(hydroxymethyl)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ae124cc0-85a8-11ee-bcea-3f068b887bf8.jpg "2D Structure of (1S,2R,5S,8R,9S,10R,13R,14R,15R,18S)-8-(hydroxymethyl)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,18-dicarboxylic 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 | 98.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.90% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.37% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.43% | 97.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.20% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.08% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.44% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.03% | 96.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.98% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.89% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.74% | 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.
| Gouania ulmifolia |
| PubChem | 162877934 |
| LOTUS | LTS0098554 |
| wikiData | Q105031020 |