3,4-dihydroxyclerodan-13E-en-15-oic acid
| Internal ID | eddb8db3-b8c8-4bba-b0d6-3866f169c334 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (E)-5-[(1R,2R,4aR,5S,6S,8aS)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC(C2(C)O)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/C(=O)O)/C)CC[C@@H]([C@@]2(C)O)O)C |
| InChI | InChI=1S/C20H34O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14-,15+,16+,18-,19-,20-/m1/s1 |
| InChI Key | JWWWAEIMVGEDRK-NLZYYNFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.10 |
| 3,4-dihydroxyclerodan-13E-en-15-oic acid |
| InChI=1/C20H34O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14?,15-,16?,18+,19+,20+/m0/s |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.82% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.57% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.34% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.43% | 89.05% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.24% | 91.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.41% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.24% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.01% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.64% | 96.61% |
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.
| Detarium microcarpum |
| PubChem | 11559144 |
| LOTUS | LTS0112550 |
| wikiData | Q105136426 |