(-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol
| Internal ID | cbde0412-3514-4b8f-961d-9a8fdc3f55ec |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (6R,7S,8S)-8-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| SMILES (Canonical) | CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)O)OC)O)OC)O)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O[C@H](C)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)O)OC |
| InChI | InChI=1S/C30H36O7/c1-16-11-21-14-27(35-5)24(32)15-22(21)29(17(16)2)19-8-10-25(28(12-19)36-6)37-18(3)30(33)20-7-9-23(31)26(13-20)34-4/h7-10,12-18,29-33H,11H2,1-6H3/t16-,17+,18-,29+,30-/m1/s1 |
| InChI Key | RTEFJNPAHOVWCX-ZPPPOKMDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H36O7 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 5.70 |
| (-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol |
| RefChem:934630 |
| GlyTouCan:G78406TG |
| G78406TG |
| (6R,7S,8S)-8-(4-((1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| CHEMBL1812648 |
| (6R,7S,8S)-8-(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| Q27136644 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.36% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.75% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.20% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.68% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.14% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.71% | 98.75% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.34% | 88.48% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.25% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.96% | 100.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 87.86% | 96.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.45% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.14% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.19% | 97.31% |
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.
| Machilus robusta |