Tsuduranine

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	e41a61b0-828b-4f7f-b33f-f3f7134a828e
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
SMILES (Canonical)	COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)NCCC3=C1)OC
SMILES (Isomeric)	COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC
InChI	InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1
InChI Key	KUECBJOPWMRHEX-CQSZACIVSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₉NO₃
Molecular Weight	297.30 g/mol
Exact Mass	297.13649347 g/mol
Topological Polar Surface Area (TPSA)	50.70 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.82
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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Tuduranine

Tuduranin

(-)-Tuduranine

Tsuduranine [MI]

Tuduranine, (-)-

IMM2534G5P

UNII-IMM2534G5P

517-97-5

Tuduranine hydrochloride

4H-Dibenzo(de,g)quinolin-10-ol, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-

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	+	0.9851	98.51%
Caco-2	+	0.8491	84.91%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7110	71.10%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5826	58.26%
P-glycoprotein inhibitior	-	0.8099	80.99%
P-glycoprotein substrate	+	0.5461	54.61%
CYP3A4 substrate	+	0.6065	60.65%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	+	0.7728	77.28%
CYP3A4 inhibition	-	0.8962	89.62%
CYP2C9 inhibition	-	0.9454	94.54%
CYP2C19 inhibition	-	0.8259	82.59%
CYP2D6 inhibition	+	0.5955	59.55%
CYP1A2 inhibition	-	0.5348	53.48%
CYP2C8 inhibition	+	0.7678	76.78%
CYP inhibitory promiscuity	-	0.8454	84.54%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.6576	65.76%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7946	79.46%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8188	81.88%
Acute Oral Toxicity (c)	III	0.4604	46.04%
Estrogen receptor binding	+	0.7327	73.27%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	+	0.7291	72.91%
Glucocorticoid receptor binding	+	0.7687	76.87%
Aromatase binding	+	0.5646	56.46%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	-	0.6184	61.84%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.29%	91.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.74%	97.09%
CHEMBL4208	P20618	Proteasome component C5	92.65%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.60%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.84%	91.49%
CHEMBL3438	Q05513	Protein kinase C zeta	91.77%	88.48%
CHEMBL217	P14416	Dopamine D2 receptor	91.65%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.56%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.86%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.96%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.00%	92.68%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.77%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.08%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	85.05%	91.00%
CHEMBL2581	P07339	Cathepsin D	84.67%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.37%	89.62%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	83.62%	95.55%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.51%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.75%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.55%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.53%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.44%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.44%	95.56%

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.

Annona mucosa

Carapichea ipecacuanha

Greenwayodendron oliveri

Sinomenium acutum

Stephania rotunda

Stephania venosa