(3-Amino-1,7,11-trihydroxy-4-oxo-1,2,3,6,11,11a-hexahydrobenzo[b]quinolizin-8-yl) hydrogen sulfate

Details

• Internal ID: 0a4abd0f-9633-4af5-83d6-be6e16d8d7c4
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: (3-amino-1,7,11-trihydroxy-4-oxo-1,2,3,6,11,11a-hexahydrobenzo[b]quinolizin-8-yl) hydrogen sulfate
• InChI: InChI=1S/C13H16N2O8S/c14-7-3-8(16)10-12(18)5-1-2-9(23-24(20,21)22)11(17)6(5)4-15(10)13(7)19/h1-2,7-8,10,12,16-18H,3-4,14H2,(H,20,21,22)
• InChI Key: BGFQBPLLFWLCBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₈S
• Molecular Weight: 360.34 g/mol
• Exact Mass: 360.06273665 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -1.59
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6115	61.15%
Caco-2	-	0.8341	83.41%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Nucleus	0.5422	54.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8476	84.76%
P-glycoprotein inhibitior	-	0.9237	92.37%
P-glycoprotein substrate	-	0.5357	53.57%
CYP3A4 substrate	+	0.5910	59.10%
CYP2C9 substrate	-	0.8163	81.63%
CYP2D6 substrate	+	0.3497	34.97%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.8087	80.87%
CYP2C19 inhibition	-	0.7869	78.69%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.7581	75.81%
CYP2C8 inhibition	-	0.6073	60.73%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	+	0.5192	51.92%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.9493	94.93%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9049	90.49%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7787	77.87%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6579	65.79%
skin sensitisation	-	0.8512	85.12%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5600	56.00%
Acute Oral Toxicity (c)	III	0.5716	57.16%
Estrogen receptor binding	-	0.5147	51.47%
Androgen receptor binding	+	0.5682	56.82%
Thyroid receptor binding	-	0.7490	74.90%
Glucocorticoid receptor binding	+	0.5674	56.74%
Aromatase binding	-	0.8101	81.01%
PPAR gamma	-	0.6252	62.52%
Honey bee toxicity	-	0.7035	70.35%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.6550	65.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.15%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.82%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.34%	95.89%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.40%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.92%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.82%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.33%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.82%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.87%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587518
• LOTUS: LTS0051196
• wikiData: Q77567954