(3S,4aR,6aS,7R,10aS,10bR)-3-ethenyl-3,4a,10a-trimethyl-1,2,5,6,6a,7,8,9,10,10b-decahydrobenzo[f]chromene-7-carboxylic acid
| Internal ID | dfa2a753-828e-4631-93df-b78409826e4f |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (3S,4aR,6aS,7R,10aS,10bR)-3-ethenyl-3,4a,10a-trimethyl-1,2,5,6,6a,7,8,9,10,10b-decahydrobenzo[f]chromene-7-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2C3(CCCC(C3CCC2(O1)C)C(=O)O)C)C=C |
| SMILES (Isomeric) | C[C@]1(CC[C@@H]2[C@]3(CCC[C@H]([C@@H]3CC[C@]2(O1)C)C(=O)O)C)C=C |
| InChI | InChI=1S/C19H30O3/c1-5-17(2)11-9-15-18(3)10-6-7-13(16(20)21)14(18)8-12-19(15,4)22-17/h5,13-15H,1,6-12H2,2-4H3,(H,20,21)/t13-,14+,15-,17-,18+,19-/m1/s1 |
| InChI Key | ODDURRZVPUZRPP-NUTUMTGBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (3S,4aR,6aS,7R,10aS,10bR)-3-ethenyl-3,4a,10a-trimethyl-1,2,5,6,6a,7,8,9,10,10b-decahydrobenzo[f]chromene-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3cfc9520-8622-11ee-a904-0f1d238bdc85.jpg "2D Structure of (3S,4aR,6aS,7R,10aS,10bR)-3-ethenyl-3,4a,10a-trimethyl-1,2,5,6,6a,7,8,9,10,10b-decahydrobenzo[f]chromene-7-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.25% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.12% | 91.19% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 88.12% | 82.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.18% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.11% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.03% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.27% | 88.81% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.19% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.09% | 96.38% |
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.
| Tripterygium wilfordii |
| PubChem | 21593278 |
| LOTUS | LTS0216352 |
| wikiData | Q105189778 |