Puniceloid D

Details

• Internal ID: 1e723691-7881-4aac-8fdc-b52d8fd2a039
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1Z,4R)-1-benzylidene-10-hydroxy-4-methyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione
• SMILES (Canonical): CC1C(=O)NC(=CC2=CC=CC=C2)C3=NC4=C(C=CC=C4O)C(=O)N13
• SMILES (Isomeric): C[C@@H]1C(=O)N/C(=C\C2=CC=CC=C2)/C3=NC4=C(C=CC=C4O)C(=O)N13
• InChI: InChI=1S/C19H15N3O3/c1-11-18(24)20-14(10-12-6-3-2-4-7-12)17-21-16-13(19(25)22(11)17)8-5-9-15(16)23/h2-11,23H,1H3,(H,20,24)/b14-10-/t11-/m1/s1
• InChI Key: JKOZPSNPSQBQCF-UXEDPAHQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₅N₃O₃
• Molecular Weight: 333.30 g/mol
• Exact Mass: 333.11134135 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Puniceloid D
• BDBM50524067

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.6334	63.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7843	78.43%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8816	88.16%
BSEP inhibitior	-	0.5507	55.07%
P-glycoprotein inhibitior	-	0.6987	69.87%
P-glycoprotein substrate	-	0.7476	74.76%
CYP3A4 substrate	+	0.6041	60.41%
CYP2C9 substrate	-	0.6346	63.46%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.7963	79.63%
CYP2C9 inhibition	+	0.6573	65.73%
CYP2C19 inhibition	+	0.6885	68.85%
CYP2D6 inhibition	-	0.8207	82.07%
CYP1A2 inhibition	+	0.7323	73.23%
CYP2C8 inhibition	+	0.5389	53.89%
CYP inhibitory promiscuity	-	0.5296	52.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9841	98.41%
Skin irritation	-	0.8560	85.60%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7231	72.31%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7176	71.76%
skin sensitisation	-	0.9193	91.93%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7375	73.75%
Acute Oral Toxicity (c)	III	0.4794	47.94%
Estrogen receptor binding	+	0.7490	74.90%
Androgen receptor binding	+	0.7215	72.15%
Thyroid receptor binding	+	0.6037	60.37%
Glucocorticoid receptor binding	+	0.7989	79.89%
Aromatase binding	+	0.6152	61.52%
PPAR gamma	+	0.6938	69.38%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6636	66.36%

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	98.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.61%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	95.23%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.09%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.33%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.47%	96.25%
CHEMBL1951	P21397	Monoamine oxidase A	82.24%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.78%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720956
• LOTUS: LTS0267024
• wikiData: Q105130391