Epi-Coryximine

Details

• Internal ID: 16e30c81-61f0-4e78-b9d0-7efbbdb000d7
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 5-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
• SMILES (Canonical): CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)C(=O)O)OCO3
• SMILES (Isomeric): CN1CCC2=CC3=C(C=C2[C@@H]1CC4=C(C5=C(C=C4)OCO5)C(=O)O)OCO3
• InChI: InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m0/s1
• InChI Key: MVXPONFJJHYSIL-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉NO₆
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.12123733 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL1209456

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8865	88.65%
Caco-2	+	0.6460	64.60%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5710	57.10%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8784	87.84%
P-glycoprotein inhibitior	-	0.6446	64.46%
P-glycoprotein substrate	-	0.7947	79.47%
CYP3A4 substrate	+	0.5624	56.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7494	74.94%
CYP3A4 inhibition	-	0.7991	79.91%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.7558	75.58%
CYP2D6 inhibition	-	0.6167	61.67%
CYP1A2 inhibition	+	0.6482	64.82%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.8253	82.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9548	95.48%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5668	56.68%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8617	86.17%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5584	55.84%
Acute Oral Toxicity (c)	III	0.7448	74.48%
Estrogen receptor binding	+	0.8190	81.90%
Androgen receptor binding	+	0.5389	53.89%
Thyroid receptor binding	-	0.6925	69.25%
Glucocorticoid receptor binding	+	0.7657	76.57%
Aromatase binding	+	0.6659	66.59%
PPAR gamma	+	0.7603	76.03%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9371	93.71%

Targets

Proven Targets:

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	98.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.85%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	95.46%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.52%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.47%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.38%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.81%	92.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.50%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.99%	90.00%

Plants that contains it

• Corydalis ternata

Cross-Links

• PubChem: 49862477
• NPASS: NPC226708
• ChEMBL: CHEMBL1209456
• LOTUS: LTS0015003
• wikiData: Q105173427