Puniceloid C

Details

• Internal ID: 575d273d-df9c-47f0-8990-97eb1dbd2876
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1R,4R)-1-benzyl-1,10-dihydroxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
• InChI: InChI=1S/C19H17N3O4/c1-11-16(24)21-19(26,10-12-6-3-2-4-7-12)18-20-15-13(17(25)22(11)18)8-5-9-14(15)23/h2-9,11,23,26H,10H2,1H3,(H,21,24)/t11-,19-/m1/s1
• InChI Key: GEOABWCKNIFYFG-NSPYISDASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇N₃O₄
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.12190603 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• Puniceloid C
• BDBM50524075

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	-	0.5706	57.06%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8532	85.32%
BSEP inhibitior	-	0.6806	68.06%
P-glycoprotein inhibitior	-	0.8498	84.98%
P-glycoprotein substrate	-	0.5492	54.92%
CYP3A4 substrate	+	0.6431	64.31%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.8860	88.60%
CYP2C9 inhibition	-	0.6210	62.10%
CYP2C19 inhibition	-	0.7825	78.25%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.6555	65.55%
CYP2C8 inhibition	+	0.4513	45.13%
CYP inhibitory promiscuity	-	0.8225	82.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9946	99.46%
Skin irritation	-	0.8494	84.94%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	+	0.5863	58.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6802	68.02%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6379	63.79%
skin sensitisation	-	0.9135	91.35%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7069	70.69%
Acute Oral Toxicity (c)	III	0.5850	58.50%
Estrogen receptor binding	+	0.5586	55.86%
Androgen receptor binding	+	0.6149	61.49%
Thyroid receptor binding	+	0.5239	52.39%
Glucocorticoid receptor binding	+	0.7137	71.37%
Aromatase binding	+	0.6149	61.49%
PPAR gamma	+	0.6288	62.88%
Honey bee toxicity	-	0.8814	88.14%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.8066	80.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.83%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.83%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.11%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.15%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.24%	94.62%
CHEMBL1937	Q92769	Histone deacetylase 2	87.65%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.05%	90.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.05%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.95%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.49%	92.67%
CHEMBL2535	P11166	Glucose transporter	80.71%	98.75%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.20%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720955
• LOTUS: LTS0129382
• wikiData: Q105007253