3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-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 | 90876fef-5393-4b0e-af6b-c8b3dd5e0105 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-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(CCC(C(=C)C)OO)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C(=C)C)OO)[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/C30H48O4/c1-19(2)22-9-11-25-28(7)14-12-23(21(5)8-10-24(34-33)20(3)4)27(28,6)16-17-30(25)18-29(22,30)15-13-26(31)32/h21-25,33H,1,3,8-18H2,2,4-7H3,(H,31,32)/t21-,22+,23-,24-,25+,27-,28+,29-,30+/m1/s1 |
| InChI Key | VAVXCVQSOFVUSY-ZIEQYTQCSA-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) | 66.80 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-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/2023/11/1ab8d330-83fa-11ee-ae3c-01d4d0f0cf6c.jpg "2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-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 | 97.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.80% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.37% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.13% | 97.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.59% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.81% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.19% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.69% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.90% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.15% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.64% | 98.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.35% | 99.35% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.77% | 97.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.64% | 95.17% |
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 | 163049105 |
| LOTUS | LTS0178677 |
| wikiData | Q105283026 |