Pycnarrhine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	70fa1cf1-3cc0-4d3d-875e-9eeeea68de4e
Taxonomy	Organoheterocyclic compounds > Dihydroisoquinolines
IUPAC Name	6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol
SMILES (Canonical)	C[N+]1=CC2=CC(=C(C=C2CC1)OC)O
SMILES (Isomeric)	C[N+]1=CC2=CC(=C(C=C2CC1)OC)O
InChI	InChI=1S/C11H13NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1
InChI Key	KOMKGIRKSWCPSF-UHFFFAOYSA-O
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₄NO₂+
Molecular Weight	192.23 g/mol
Exact Mass	192.102453689 g/mol
Topological Polar Surface Area (TPSA)	32.50 Å²
XlogP	0.90
Atomic LogP (AlogP)	1.02
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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CHEBI:70634

CHEMBL1618006

BDBM50328679

RTE2_000008

PK04_096302

Q27138967

6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol

7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolinium 2,2,2-trifluoroacetate

72142-82-6

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7409	74.09%
Caco-2	+	0.8818	88.18%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6226	62.26%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8852	88.52%
P-glycoprotein inhibitior	-	0.9642	96.42%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	-	0.5117	51.17%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	+	0.3707	37.07%
CYP3A4 inhibition	-	0.8224	82.24%
CYP2C9 inhibition	-	0.8262	82.62%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	+	0.6435	64.35%
CYP1A2 inhibition	+	0.6478	64.78%
CYP2C8 inhibition	-	0.7672	76.72%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6662	66.62%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.5097	50.97%
Skin irritation	-	0.6472	64.72%
Skin corrosion	-	0.8598	85.98%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5577	55.77%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8175	81.75%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6391	63.91%
Acute Oral Toxicity (c)	III	0.5078	50.78%
Estrogen receptor binding	-	0.5212	52.12%
Androgen receptor binding	-	0.7831	78.31%
Thyroid receptor binding	-	0.6570	65.70%
Glucocorticoid receptor binding	-	0.7218	72.18%
Aromatase binding	-	0.8745	87.45%
PPAR gamma	-	0.6861	68.61%
Honey bee toxicity	-	0.9417	94.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6251	62.51%
Fish aquatic toxicity	-	0.6701	67.01%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.98%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.21%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.90%	92.94%
CHEMBL2535	P11166	Glucose transporter	88.43%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.02%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.92%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.64%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.95%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.83%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.16%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Pycnarrhena longifolia

Xylopia parviflora