methyl (1R,12S,13R,15S,20R)-12-[(1S)-1-hydroxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
Internal ID | eafdda85-9bb1-4c6b-b007-39da2af8cf32 |
Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
IUPAC Name | methyl (1R,12S,13R,15S,20R)-12-[(1S)-1-hydroxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
SMILES (Canonical) | CC(C12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O |
SMILES (Isomeric) | C[C@@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)O |
InChI | InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11-,15-,17-,19+,20-,21-/m0/s1 |
InChI Key | QVNXPWJNUKKMHP-HONICDLQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H24N2O4 |
Molecular Weight | 368.40 g/mol |
Exact Mass | 368.17360725 g/mol |
Topological Polar Surface Area (TPSA) | 74.30 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of methyl (1R,12S,13R,15S,20R)-12-[(1S)-1-hydroxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate 2D Structure of methyl (1R,12S,13R,15S,20R)-12-[(1S)-1-hydroxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1cd547e0-8522-11ee-a71d-8797eebe52fd.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.89% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 93.33% | 90.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.78% | 90.71% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
CHEMBL240 | Q12809 | HERG | 89.64% | 89.76% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.75% | 99.23% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.56% | 93.03% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.22% | 97.14% |
CHEMBL5028 | O14672 | ADAM10 | 87.19% | 97.50% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.02% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.17% | 100.00% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.86% | 91.65% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.04% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.18% | 91.07% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.62% | 94.08% |
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.
Catharanthus ovalis |
Catharanthus roseus |
PubChem | 162995586 |
LOTUS | LTS0266050 |
wikiData | Q105228770 |