[(3S,4aR,5S,6R,6aS,7S,10R,10aR,10bR)-5,6-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,10,10a-hexahydrobenzo[f]chromene-3,4'-oxolane]-10-yl] benzoate
| Internal ID | 01112a46-8725-44ab-9df4-1992b87a247d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(3S,4aR,5S,6R,6aS,7S,10R,10aR,10bR)-5,6-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,10,10a-hexahydrobenzo[f]chromene-3,4'-oxolane]-10-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1C(C2(C(CCC3(O2)CC(=O)OC3)(C4C1(C(C=CC4OC(=O)C5=CC=CC=C5)(C)O)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]([C@]2([C@](CC[C@]3(O2)CC(=O)OC3)([C@@H]4[C@@]1([C@@](C=C[C@H]4OC(=O)C5=CC=CC=C5)(C)O)C)C)C)OC(=O)C |
| InChI | InChI=1S/C31H38O10/c1-18(32)38-24-25(39-19(2)33)30(6)27(3,14-15-31(41-30)16-22(34)37-17-31)23-21(12-13-28(4,36)29(23,24)5)40-26(35)20-10-8-7-9-11-20/h7-13,21,23-25,36H,14-17H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+,31+/m1/s1 |
| InChI Key | HMJFDWMBGFELMO-VWJBULGVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O10 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(3S,4aR,5S,6R,6aS,7S,10R,10aR,10bR)-5,6-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,10,10a-hexahydrobenzo[f]chromene-3,4'-oxolane]-10-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fed174f0-8632-11ee-b4fa-f14b923c3705.jpg "2D Structure of [(3S,4aR,5S,6R,6aS,7S,10R,10aR,10bR)-5,6-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,10,10a-hexahydrobenzo[f]chromene-3,4'-oxolane]-10-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.18% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.04% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.75% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.76% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.65% | 82.69% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.49% | 87.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 85.98% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.42% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.28% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.70% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.93% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.88% | 83.00% |
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.
| Scutellaria barbata |
| PubChem | 162848165 |
| LOTUS | LTS0143021 |
| wikiData | Q105030534 |