Coryternatine C

Details

• Internal ID: cac52435-bbf7-440f-9f22-c9a85400d0e0
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 2,3-dimethoxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
• SMILES (Canonical): COC1=C(C(=C(C=C1)CC2C3=CC4=C(C=C3CCN2)OCO4)C(=O)O)OC
• SMILES (Isomeric): COC1=C(C(=C(C=C1)C[C@@H]2C3=CC4=C(C=C3CCN2)OCO4)C(=O)O)OC
• InChI: InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m1/s1
• InChI Key: KMFUNEOFNWQPNI-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₆
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.13688739 g/mol
• Topological Polar Surface Area (TPSA): 86.20 Ų
• XlogP: 0.30

Synonyms

• CHEMBL1209536

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
CHEMBL4040	P28482	MAP kinase ERK2	99.31%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.24%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.25%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.69%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	89.23%	90.20%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.34%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.38%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.82%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.65%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.62%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.78%	91.19%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.77%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.59%	89.50%
CHEMBL2535	P11166	Glucose transporter	80.28%	98.75%

Plants that contains it

• Corydalis ternata

Cross-Links

• PubChem: 49862538
• NPASS: NPC469816
• ChEMBL: CHEMBL1209536
• LOTUS: LTS0092901
• wikiData: Q105142961