Corynoxeine

Details

• Internal ID: bb0ee3db-e42d-4c2e-b419-20e4dd64e343
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
• SMILES (Canonical): COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC
• SMILES (Isomeric): CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
• InChI Key: MUVGVMUWMAGNSY-KAXDATADSA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₂O₄
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.18925731 g/mol
• Topological Polar Surface Area (TPSA): 67.90 Ų
• XlogP: 2.10

Synonyms

• 630-94-4
• UNII-27KIC0Q2VA
• 27KIC0Q2VA
• CORYNOXEIN
• Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-
• methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
• delta18-RHYNCOPHYLLINE
• delta18-RHYNCHOPHYLLINE
• CHEMBL481358
• SCHEMBL23259426
• .DELTA.18-RHYNCOPHYLLINE
• .DELTA.18-RHYNCHOPHYLLINE
• DTXSID001318311
• 51014-29-0
• HY-N0590
• s9306
• CCG-268431
• CS-3803
• AC-34615
• AS-76851
• A14659
• Q27254211
• methyl (7beta,16E,20alpha)-17-methoxy-2-oxocorynoxa-16,18-dien-16-carboxylate
• CORYNOXAN-16-CARBOXYLIC ACID, 16,17,18,19-TETRADEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (7.BETA.,16E,20.ALPHA.)-
• SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (.ALPHA.E,1'R,6'R,7'S,8'AS)-
• SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-alpha-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (alphaE,1'R,6'R,7'S,8'AS)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.05%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.82%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.03%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.80%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.57%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.33%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.26%	94.08%
CHEMBL1937	Q92769	Histone deacetylase 2	84.11%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.78%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.75%	82.69%
CHEMBL5028	O14672	ADAM10	81.65%	97.50%

Plants that contains it

• Corydalis incisa
• Mitragyna inermis
• Mitragyna rotundifolia
• Mitragyna speciosa
• Uncaria borneensis
• Uncaria longiflora
• Uncaria macrophylla
• Uncaria rhynchophylla
• Uncaria sinensis
• Uncaria tomentosa

Cross-Links

• PubChem: 44568160
• NPASS: NPC148468
• ChEMBL: CHEMBL481358
• LOTUS: LTS0012652
• wikiData: Q27254211