Criasbetaine

Details

• Internal ID: b98a8c5f-ab41-449c-b495-caca5a841d81
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
• IUPAC Name: 4,5-dimethoxy-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-14-olate
• InChI: InChI=1S/C17H15NO3/c1-20-15-6-11-9-18-4-3-10-5-12(19)7-14(17(10)18)13(11)8-16(15)21-2/h5-9H,3-4H2,1-2H3
• InChI Key: IYGOTFHCAGRISA-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅NO₃
• Molecular Weight: 281.30 g/mol
• Exact Mass: 281.10519334 g/mol
• Topological Polar Surface Area (TPSA): 45.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 103246-12-4
• DTXSID90145712
• 4,5-dimethoxy-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-14-olate
• 4,5-dimethoxy-9-azoniatetracyclo(7.6.1.02,7.012,16)hexadeca-1(15),2,4,6,8,12(16),13-heptaen-14-olate
• RefChem:128450
• DTXCID3068203
• 9,10-Dimethoxy-1,2,3,6,7,12,15,16-octadehydrogalanthan-6-ium-2-olate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	+	0.9316	93.16%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7109	71.09%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6652	66.52%
BSEP inhibitior	-	0.5668	56.68%
P-glycoprotein inhibitior	-	0.7952	79.52%
P-glycoprotein substrate	-	0.7313	73.13%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.7096	70.96%
CYP3A4 inhibition	-	0.7877	78.77%
CYP2C9 inhibition	-	0.7924	79.24%
CYP2C19 inhibition	-	0.7176	71.76%
CYP2D6 inhibition	+	0.8155	81.55%
CYP1A2 inhibition	+	0.8063	80.63%
CYP2C8 inhibition	-	0.7358	73.58%
CYP inhibitory promiscuity	+	0.7936	79.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5406	54.06%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7386	73.86%
Skin irritation	-	0.7540	75.40%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4587	45.87%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8325	83.25%
Acute Oral Toxicity (c)	III	0.4846	48.46%
Estrogen receptor binding	+	0.7490	74.90%
Androgen receptor binding	+	0.5569	55.69%
Thyroid receptor binding	+	0.7499	74.99%
Glucocorticoid receptor binding	+	0.7678	76.78%
Aromatase binding	+	0.5196	51.96%
PPAR gamma	+	0.5175	51.75%
Honey bee toxicity	-	0.8372	83.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.6625	66.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.21%	93.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.49%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.39%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.17%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.94%	89.62%
CHEMBL4581	P52732	Kinesin-like protein 1	85.11%	93.18%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	84.75%	92.38%
CHEMBL1937	Q92769	Histone deacetylase 2	81.13%	94.75%
CHEMBL2056	P21728	Dopamine D1 receptor	80.75%	91.00%
CHEMBL2535	P11166	Glucose transporter	80.28%	98.75%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.27%	95.34%

Plants that contains it

• Crinum asiaticum

Cross-Links

• PubChem: 128297
• LOTUS: LTS0258478
• wikiData: Q83010289