Laurotetanine

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	e818f1b8-38a6-4f92-bfc0-17796a2bbdf2
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
SMILES (Canonical)	COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
SMILES (Isomeric)	COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
InChI	InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1
InChI Key	GVVXPMORGFYVOO-ZDUSSCGKSA-N
Popularity	11 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₂₁NO₄
Molecular Weight	327.40 g/mol
Exact Mass	327.14705815 g/mol
Topological Polar Surface Area (TPSA)	60.00 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.83
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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Litsoeine

Laurotetanin

UNII-SDW3N623LN

SDW3N623LN

NSC 106610

128-76-7

1,2,10-Trimethoxy-6a-alpha-noraporphin-6-ol

DTXSID70904248

6aalpha-Noraporphin-9-ol, 1,2,10-trimethoxy-

4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-

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	+	0.9563	95.63%
Caco-2	+	0.8092	80.92%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6022	60.22%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5909	59.09%
P-glycoprotein inhibitior	-	0.7692	76.92%
P-glycoprotein substrate	-	0.6852	68.52%
CYP3A4 substrate	+	0.5802	58.02%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	+	0.7728	77.28%
CYP3A4 inhibition	-	0.8208	82.08%
CYP2C9 inhibition	-	0.9102	91.02%
CYP2C19 inhibition	-	0.8293	82.93%
CYP2D6 inhibition	+	0.5346	53.46%
CYP1A2 inhibition	-	0.5676	56.76%
CYP2C8 inhibition	+	0.6197	61.97%
CYP inhibitory promiscuity	-	0.8829	88.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7340	73.40%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.7035	70.35%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7291	72.91%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8869	88.69%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8403	84.03%
Acute Oral Toxicity (c)	III	0.4846	48.46%
Estrogen receptor binding	+	0.7992	79.92%
Androgen receptor binding	-	0.5927	59.27%
Thyroid receptor binding	+	0.7760	77.60%
Glucocorticoid receptor binding	+	0.7658	76.58%
Aromatase binding	-	0.5303	53.03%
PPAR gamma	+	0.7872	78.72%
Honey bee toxicity	-	0.8634	86.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	-	0.5562	55.62%

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	97.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.50%	91.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.34%	92.94%
CHEMBL3438	Q05513	Protein kinase C zeta	92.26%	88.48%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.16%	93.99%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.95%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	91.80%	95.62%
CHEMBL4208	P20618	Proteasome component C5	89.89%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.68%	99.17%
CHEMBL2535	P11166	Glucose transporter	89.16%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.03%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.02%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.02%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.93%	92.68%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.56%	93.03%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.18%	96.21%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.52%	91.03%
CHEMBL2056	P21728	Dopamine D1 receptor	84.64%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.63%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.47%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.80%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.05%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.36%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.25%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.20%	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.

Actinodaphne speciosa

Alphonsea lutea

Alstonia angustiloba

Amphiachyris dracunculoides

Annona cherimola

Baccharis grandicapitulata

Beesia calthifolia

Beilschmiedia alloiophylla