2-(3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)acetic acid

Details

• Internal ID: 26f46ca2-1474-4653-848d-b3e9436d0af0
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: 2-(3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)acetic acid
• InChI: InChI=1S/C19H27NO5/c1-4-11-10-20-6-5-13-14(15(20)7-12(11)8-17(21)22)9-16(24-2)19(25-3)18(13)23/h9,11-12,15,23H,4-8,10H2,1-3H3,(H,21,22)
• InChI Key: SENILUVLSJDXDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₅
• Molecular Weight: 349.40 g/mol
• Exact Mass: 349.18892296 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9242	92.42%
Caco-2	+	0.8115	81.15%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6459	64.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9136	91.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7849	78.49%
BSEP inhibitior	+	0.8210	82.10%
P-glycoprotein inhibitior	-	0.7916	79.16%
P-glycoprotein substrate	+	0.6369	63.69%
CYP3A4 substrate	+	0.5773	57.73%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.4870	48.70%
CYP3A4 inhibition	-	0.9050	90.50%
CYP2C9 inhibition	-	0.9205	92.05%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.6207	62.07%
CYP1A2 inhibition	-	0.8224	82.24%
CYP2C8 inhibition	+	0.4839	48.39%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6527	65.27%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.9786	97.86%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6803	68.03%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9084	90.84%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.5917	59.17%
Androgen receptor binding	+	0.6255	62.55%
Thyroid receptor binding	+	0.5266	52.66%
Glucocorticoid receptor binding	+	0.8410	84.10%
Aromatase binding	-	0.6101	61.01%
PPAR gamma	-	0.6184	61.84%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7049	70.49%
Fish aquatic toxicity	+	0.6726	67.26%

Targets

Proven Targets:

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	99.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.65%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.00%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.20%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.32%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.08%	90.24%
CHEMBL2535	P11166	Glucose transporter	82.07%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.65%	93.00%
CHEMBL217	P14416	Dopamine D2 receptor	80.30%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13859061
• LOTUS: LTS0101629
• wikiData: Q105251360