Dihydronitidine

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	06bce9a8-e443-48a0-a4a6-dbe87f97f793
Taxonomy	Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name	2,3-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILES (Canonical)	CN1CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
SMILES (Isomeric)	CN1CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
InChI	InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3
InChI Key	MTVOSXTZNVKGIF-UHFFFAOYSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₁₉NO₄
Molecular Weight	349.40 g/mol
Exact Mass	349.13140809 g/mol
Topological Polar Surface Area (TPSA)	40.20 Å²
XlogP	4.20
Atomic LogP (AlogP)	4.20
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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Nitidine, dihydro-

13063-06-4

2,3-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

NSC254666

[1,3]Benzodioxolo[5,6-c]phenanthridine, 12,13-dihydro-2,3-dimethoxy-12-methyl-

NITIDINE, DIHYDRO

(1,3)Benzodioxolo(5,6-c)phenanthridine, 12,13-dihydro-2,3-dimethoxy-12-methyl-

5,6-dihydronitidine

CHEMBL487807

SCHEMBL11749474

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	+	0.8852	88.52%
Caco-2	+	0.9513	95.13%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5284	52.84%
OATP2B1 inhibitior	-	0.8836	88.36%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8348	83.48%
BSEP inhibitior	+	0.8576	85.76%
P-glycoprotein inhibitior	+	0.8362	83.62%
P-glycoprotein substrate	+	0.6476	64.76%
CYP3A4 substrate	+	0.5570	55.70%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	+	0.4942	49.42%
CYP3A4 inhibition	+	0.7874	78.74%
CYP2C9 inhibition	+	0.5187	51.87%
CYP2C19 inhibition	+	0.9095	90.95%
CYP2D6 inhibition	+	0.8232	82.32%
CYP1A2 inhibition	+	0.7659	76.59%
CYP2C8 inhibition	-	0.6702	67.02%
CYP inhibitory promiscuity	+	0.8571	85.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4156	41.56%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8556	85.56%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6931	69.31%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.8444	84.44%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6229	62.29%
Acute Oral Toxicity (c)	III	0.6922	69.22%
Estrogen receptor binding	+	0.8880	88.80%
Androgen receptor binding	+	0.5737	57.37%
Thyroid receptor binding	+	0.7009	70.09%
Glucocorticoid receptor binding	+	0.8964	89.64%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	+	0.7135	71.35%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8616	86.16%

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.26%	96.77%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.99%	89.62%
CHEMBL5747	Q92793	CREB-binding protein	93.55%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.64%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.88%	92.62%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	89.57%	92.51%
CHEMBL4208	P20618	Proteasome component C5	88.89%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.53%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.29%	93.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.95%	92.94%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.87%	82.67%
CHEMBL230	P35354	Cyclooxygenase-2	84.79%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.63%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	84.16%	93.31%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.60%	93.65%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.28%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.33%	91.11%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.28%	92.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.90%	96.67%

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.

Toddalia asiatica

Zanthoxylum myriacanthum

Zanthoxylum nitidum

Zanthoxylum rhoifolium