Smenospongine
| Internal ID | 627a0041-fe95-4fa7-ad12-de8d4fc0f2fa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| IUPAC Name | 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-amino-4-hydroxycyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29NO3/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-18(24)15(22)10-16(23)19(14)25/h10,13,17,24H,1,5-9,11,22H2,2-4H3/t13-,17+,20+,21+/m0/s1 |
| InChI Key | OBQPWRJUZHGREQ-NUATZEMDSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C21H29NO3 |
| Molecular Weight | 343.50 g/mol |
| Exact Mass | 343.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 80.40 Ų |
| XlogP | 3.80 |
| 113021-53-7 |
| 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-amino-4-hydroxycyclohexa-3,5-diene-1,2-dione |
| CHEMBL3309304 |
| SCHEMBL20969114 |
| DTXSID20920978 |
| 2,5-Cyclohexadiene-1,4-dione, 5-amino-3-(((1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl)methyl)-2-hydroxy |
| 3-[[(1S,8abeta)-Decahydro-1,2alpha,4aalpha-trimethyl-5-methylenenaphthalen]-1beta-ylmethyl]-2-hydroxy-5-amino-2,5- |
| 5-Amino-4-hydroxy-3-[(1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl)methyl]cyclohexa-3,5-diene-1,2-dione |
| 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 | 97.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.05% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.35% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.46% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 3081931 |
| LOTUS | LTS0125590 |
| wikiData | Q82893696 |