15-(14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Internal ID | f9cb82d7-ba3d-49b0-ae65-8a3e59938b1d |
Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
IUPAC Name | 15-(14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
SMILES (Canonical) | CC=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 |
SMILES (Isomeric) | CC=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 |
InChI | InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3 |
InChI Key | LYRBFJCNZKRZPT-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H42N4O3 |
Molecular Weight | 650.80 g/mol |
Exact Mass | 650.32569121 g/mol |
Topological Polar Surface Area (TPSA) | 56.30 Ų |
XlogP | 3.10 |
There are no found synonyms. |
![2D Structure of 15-(14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one 2D Structure of 15-(14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/7d1d55e0-8531-11ee-b247-7dc4af9ecf05.jpg)
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 |
---|---|---|---|---|
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.34% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.05% | 95.69% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.25% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.02% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.14% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.31% | 82.69% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.70% | 93.40% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.78% | 91.11% |
CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.80% | 91.76% |
CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.98% | 95.48% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.74% | 95.83% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.67% | 100.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.66% | 95.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.81% | 82.38% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.63% | 83.57% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.56% | 95.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
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.
Strychnos icaja |
PubChem | 78385496 |
LOTUS | LTS0120200 |
wikiData | Q105159507 |