3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
| Internal ID | 14302870-3e53-40d0-9c0d-ee5ad36bd201 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| SMILES (Canonical) | CC(CC(C=C(C)C)O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(2)16-22(31)17-21(5)24-10-12-28(7)25-9-8-23(20(3)4)29(13-11-26(32)33)18-30(25,29)15-14-27(24,28)6/h16,21-25,31H,3,8-15,17-18H2,1-2,4-7H3,(H,32,33)/t21-,22+,23+,24-,25+,27-,28+,29-,30+/m1/s1 |
| InChI Key | RCKUZNFZKNSVNT-INYCFCOYSA-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 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2ff906b0-85b1-11ee-921a-49d84a282db5.jpg "2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.73% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.37% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.33% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.39% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 86.98% | 96.85% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.15% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.82% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.68% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.67% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.02% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.47% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.48% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.89% | 89.05% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.57% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.47% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.19% | 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.
| Kadsura coccinea |
| PubChem | 162944169 |
| LOTUS | LTS0273328 |
| wikiData | Q105233746 |