Corydamine

Details

• Internal ID: d2c2bd0e-4506-474c-9c5b-c43246e2104e
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives
• IUPAC Name: 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine
• SMILES (Canonical): CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2
• SMILES (Isomeric): CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2
• InChI: InChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3
• InChI Key: VWHAIQHZMVRBJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈N₂O₄
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.12665706 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 49870-84-0
• 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine
• CHEMBL5201068
• HY-N10367
• AKOS040734836
• CS-0434848

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.7096	70.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5189	51.89%
OATP2B1 inhibitior	-	0.8690	86.90%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8567	85.67%
P-glycoprotein inhibitior	+	0.7203	72.03%
P-glycoprotein substrate	+	0.5567	55.67%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3781	37.81%
CYP3A4 inhibition	+	0.7086	70.86%
CYP2C9 inhibition	-	0.5357	53.57%
CYP2C19 inhibition	+	0.5546	55.46%
CYP2D6 inhibition	+	0.5972	59.72%
CYP1A2 inhibition	+	0.8166	81.66%
CYP2C8 inhibition	+	0.6140	61.40%
CYP inhibitory promiscuity	+	0.7922	79.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9796	97.96%
Skin irritation	-	0.7032	70.32%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3670	36.70%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8477	84.77%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5642	56.42%
Acute Oral Toxicity (c)	III	0.5954	59.54%
Estrogen receptor binding	+	0.8915	89.15%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.7890	78.90%
Glucocorticoid receptor binding	+	0.8717	87.17%
Aromatase binding	-	0.4924	49.24%
PPAR gamma	+	0.7788	77.88%
Honey bee toxicity	-	0.8248	82.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7121	71.21%
Fish aquatic toxicity	-	0.6085	60.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.10%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.91%	94.80%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.52%	95.17%
CHEMBL240	Q12809	HERG	93.35%	89.76%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.13%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.87%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.01%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.21%	89.63%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.04%	89.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.14%	93.10%
CHEMBL1827	O76074	Phosphodiesterase 5A	87.38%	99.55%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.82%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.25%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.86%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.46%	89.34%
CHEMBL4158	P49327	Fatty acid synthase	84.18%	82.50%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.12%	85.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.53%	95.83%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	82.25%	93.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.17%	92.62%
CHEMBL2535	P11166	Glucose transporter	82.11%	98.75%
CHEMBL1914	P06276	Butyrylcholinesterase	81.01%	95.00%
CHEMBL5406	Q86X55	Histone-arginine methyltransferase CARM1	80.93%	94.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.23%	90.24%

Plants that contains it

• Corydalis bulleyana
• Corydalis incisa
• Corydalis yanhusuo
• Fumaria officinalis
• Hypecoum erectum
• Hypecoum leptocarpum

Cross-Links

• PubChem: 5316094
• NPASS: NPC74344
• LOTUS: LTS0167759
• wikiData: Q104403709