(3S,22S)-10,11,15,16-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-27-ol
Internal ID | e3dfa190-1478-44eb-ab1f-5ec2050a6c2e |
Taxonomy | Lignans, neolignans and related compounds |
IUPAC Name | (3S,22S)-10,11,15,16-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-27-ol |
SMILES (Canonical) | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC |
SMILES (Isomeric) | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC |
InChI | InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(43-4)36(44-5)35(26)47-38-34-24(20-32(42-3)37(38)45-6)13-15-40(2)29(34)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 |
InChI Key | QYHUSPGGFPFYMH-VMPREFPWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H42N2O7 |
Molecular Weight | 638.70 g/mol |
Exact Mass | 638.29920168 g/mol |
Topological Polar Surface Area (TPSA) | 82.10 Ų |
XlogP | 6.00 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.40% | 91.00% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 93.93% | 95.62% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.53% | 93.99% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.20% | 93.40% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.31% | 85.14% |
CHEMBL2535 | P11166 | Glucose transporter | 88.82% | 98.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.62% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 87.39% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.66% | 90.00% |
CHEMBL261 | P00915 | Carbonic anhydrase I | 86.55% | 96.76% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.55% | 95.89% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.05% | 91.49% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.48% | 90.71% |
CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.25% | 82.67% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.09% | 82.38% |
CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.94% | 91.79% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.78% | 91.03% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.28% | 100.00% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.12% | 89.62% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.91% | 80.78% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.32% | 89.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.36% | 92.94% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.28% | 95.78% |
CHEMBL3820 | P35557 | Hexokinase type IV | 81.14% | 91.96% |
CHEMBL5747 | Q92793 | CREB-binding protein | 80.78% | 95.12% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.44% | 95.53% |
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.
Thalictrum fargesii |
Thalictrum flavum |
PubChem | 101624073 |
LOTUS | LTS0197637 |
wikiData | Q105230158 |