Cophylline
Internal ID | a915b39d-d202-4ec0-a70a-bdbf5d0c3504 |
Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
IUPAC Name | dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate |
SMILES (Canonical) | CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=CC7=C(C=C56)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC |
SMILES (Isomeric) | CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=CC7=C(C=C56)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC |
InChI | InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3 |
InChI Key | QZRIMAMDGWAHPQ-UHFFFAOYSA-N |
Popularity | 32 references in papers |
Molecular Formula | C44H50N4O10 |
Molecular Weight | 794.90 g/mol |
Exact Mass | 794.35269380 g/mol |
Topological Polar Surface Area (TPSA) | 164.00 Ų |
XlogP | 3.70 |
Cophylline |
142741-24-0 |
Dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate |
CID 9853848 |
HY-N3619 |
AKOS040740754 |
MS-31463 |
CS-0023949 |
B0005-166147 |
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 | 99.25% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.76% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.81% | 90.71% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.10% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.69% | 96.38% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.43% | 94.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.28% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.94% | 94.00% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.80% | 82.38% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.10% | 89.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.71% | 92.62% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.66% | 97.28% |
CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.56% | 94.42% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.53% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.69% | 91.79% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.41% | 93.40% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
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.
Euphorbia helioscopia |
Tabernaemontana divaricata |
PubChem | 9853848 |
LOTUS | LTS0250447 |
wikiData | Q105158094 |