Norchelerythrine

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	398f24a0-8725-44d3-934d-92f07c8a907f
Taxonomy	Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name	1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILES (Canonical)	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC
SMILES (Isomeric)	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC
InChI	InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3
InChI Key	JGUNQXPMULKFNY-UHFFFAOYSA-N
Popularity	1,102 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₅NO₄
Molecular Weight	333.30 g/mol
Exact Mass	333.10010796 g/mol
Topological Polar Surface Area (TPSA)	49.80 Å²
XlogP	4.40
Atomic LogP (AlogP)	4.29
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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6900-99-8

1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridine

(1,3)Benzodioxolo(5,6-c)phenanthridine, 1,2-dimethoxy-

CHEBI:31917

C12226

1,2-Dimethoxy-(1,3)benzodioxolo(5,6-c)phenanthridine

AC1L9F2B

[1,3]Benzodioxolo[5,6-c]phenanthridine, 1,2-dimethoxy-

N-Norchelerythrine

Chelerythrine, 12-demethyl-

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9845	98.45%
Caco-2	+	0.8674	86.74%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6157	61.57%
OATP2B1 inhibitior	-	0.8855	88.55%
OATP1B1 inhibitior	+	0.9602	96.02%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8151	81.51%
P-glycoprotein inhibitior	+	0.6285	62.85%
P-glycoprotein substrate	-	0.7470	74.70%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7130	71.30%
CYP3A4 inhibition	+	0.9125	91.25%
CYP2C9 inhibition	+	0.5712	57.12%
CYP2C19 inhibition	+	0.8968	89.68%
CYP2D6 inhibition	+	0.8729	87.29%
CYP1A2 inhibition	+	0.9575	95.75%
CYP2C8 inhibition	+	0.6424	64.24%
CYP inhibitory promiscuity	+	0.9428	94.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4368	43.68%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.7131	71.31%
Skin irritation	-	0.8014	80.14%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6760	67.60%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8010	80.10%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.6834	68.34%
Estrogen receptor binding	+	0.9045	90.45%
Androgen receptor binding	+	0.7425	74.25%
Thyroid receptor binding	+	0.8461	84.61%
Glucocorticoid receptor binding	+	0.9106	91.06%
Aromatase binding	+	0.6595	65.95%
PPAR gamma	+	0.7532	75.32%
Honey bee toxicity	-	0.9082	90.82%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.6392	63.92%

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
CHEMBL4040	P28482	MAP kinase ERK2	96.99%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.53%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.28%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL2535	P11166	Glucose transporter	92.71%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.04%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.95%	86.33%
CHEMBL5747	Q92793	CREB-binding protein	91.20%	95.12%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.10%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.28%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.77%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.28%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	87.90%	91.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.28%	95.78%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.28%	92.50%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	86.24%	85.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.05%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.09%	94.03%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	84.32%	95.39%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.19%	80.96%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.45%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.05%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.37%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.63%	97.33%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	80.53%	88.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.49%	92.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.27%	89.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.18%	82.67%

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.

Corynanthe pachyceras

Cota tinctoria