Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,5S,6R)-4-methyl-5-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-, rel-
| Internal ID | 1a974720-8f33-409d-9e1e-ec82ea4ced04 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (2,6-dihydroxy-4-methoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| SMILES (Canonical) | CC1=CCC(C(C1CC=C(C)C)C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3O)OC)O |
| SMILES (Isomeric) | CC1=CCC(C(C1CC=C(C)C)C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3O)OC)O |
| InChI | InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(24(20)18-8-6-5-7-9-18)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3 |
| InChI Key | CIQQYRZTKOGULG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H30O4 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.00 |
| Nicolaioidesin B |
| (.+/-.)-Nicolaioidesin B |
| CIQQYRZTKOGULG-UHFFFAOYSA-N |
| (2,6-Dihydroxy-4-methoxyphenyl)((1R,2R,6S)-5-methyl-6-(3-methylbut-2-en-1-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-yl)methanone |
| (2,6-dihydroxy-4-methoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,5S,6R)-4-methyl-5-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl]-, rel- |
![2D Structure of Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,5S,6R)-4-methyl-5-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-, rel-](https://plantaedb.com/storage/docs/compounds/2023/11/1c905f00-8539-11ee-bd96-49ad4c362332.jpg "2D Structure of Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,5S,6R)-4-methyl-5-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-, rel-")
| 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 | 98.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.90% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.10% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.02% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.97% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.60% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.48% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.42% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.38% | 94.08% |
| CHEMBL240 | Q12809 | HERG | 83.32% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.01% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.35% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.14% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.13% | 85.14% |
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.
| Boesenbergia rotunda |
| Renealmia nicolaioides |
| PubChem | 22297525 |
| LOTUS | LTS0065167 |
| wikiData | Q104960150 |