Otobanone
| Internal ID | 407160ad-3951-4eec-8540-84888dbf4099 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one |
| SMILES (Canonical) | CC1C(C(=O)C2=C(C1C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](C(=O)C2=C([C@@H]1C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5)C |
| InChI | InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-,17-/m0/s1 |
| InChI Key | ZTOORMQTJNUZOQ-DINDLPBHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.10 |
| 34426-79-4 |
| 1-Oxo-otobain |
| (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one |
| VZU5TKC74T |
| DTXSID50188004 |
| CHEBI:191826 |
| Naphtho(1,2-d)-1,3-dioxol-6(7H)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-7,8-dimethyl-, (7R-(7alpha,8beta,9alpha))- |
| (7S,8R,9S)-9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho[1,2-d]-1,3-dioxol-6(7H)-one |
| 329365-50-6 |
| 9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho[1,2-d]-1,3-dioxol-6(7H)-one, (7S,8R,9S)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.29% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.27% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.67% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.36% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.25% | 92.51% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.68% | 93.40% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.59% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.14% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.90% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.89% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.86% | 80.96% |
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.
| Chamaecyparis obtusa |
| Myristica cagayanensis |
| Virola elongata |
| PubChem | 3084590 |
| LOTUS | LTS0130937 |
| wikiData | Q83059770 |