Cotarmine

Details

• Internal ID: 2dddd88e-6df4-4e17-9abd-87c6592e76bd
• Taxonomy: Organoheterocyclic compounds > Dihydroisoquinolines
• IUPAC Name: 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroxide
• SMILES (Canonical): C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC.[OH-]
• SMILES (Isomeric): C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC.[OH-]
• InChI: InChI=1S/C12H14NO3.H2O/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H2/q+1;/p-1
• InChI Key: YORDULPZQLJYQL-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₄
• Molecular Weight: 237.25 g/mol
• Exact Mass: 237.10010796 g/mol
• Topological Polar Surface Area (TPSA): 31.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4725	47.25%
Caco-2	+	0.8732	87.32%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5234	52.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7885	78.85%
P-glycoprotein inhibitior	-	0.9417	94.17%
P-glycoprotein substrate	-	0.8983	89.83%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7549	75.49%
CYP3A4 inhibition	-	0.8388	83.88%
CYP2C9 inhibition	-	0.8265	82.65%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	+	0.7158	71.58%
CYP1A2 inhibition	-	0.6271	62.71%
CYP2C8 inhibition	-	0.7766	77.66%
CYP inhibitory promiscuity	-	0.8417	84.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.6720	67.20%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6074	60.74%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8229	82.29%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5901	59.01%
Acute Oral Toxicity (c)	III	0.6836	68.36%
Estrogen receptor binding	-	0.5228	52.28%
Androgen receptor binding	-	0.5886	58.86%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	-	0.6640	66.40%
Aromatase binding	-	0.7947	79.47%
PPAR gamma	-	0.6726	67.26%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.5470	54.70%

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	97.35%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	89.51%	82.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.95%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.45%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.91%	80.96%
CHEMBL2581	P07339	Cathepsin D	83.56%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.51%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.21%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 522786
• NPASS: NPC4053