Griffithazanone A

Details

• Internal ID: 83960d68-8e8e-4a18-87e3-6510ef556a8c
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines
• IUPAC Name: (3R,4R)-3-hydroxy-4-methyl-3,4-dihydro-1H-benzo[g]quinoline-2,5,10-trione
• SMILES (Canonical): CC1C(C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): C[C@H]1[C@H](C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C14H11NO4/c1-6-9-10(15-14(19)11(6)16)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,11,16H,1H3,(H,15,19)/t6-,11-/m1/s1
• InChI Key: SZPJSZDUSLSXDF-KSBSHMNSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.06880783 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 240122-30-9
• (3R,4R)-3-hydroxy-4-methyl-3,4-dihydro-1H-benzo[g]quinoline-2,5,10-trione
• AKOS040763107
• FS-9469

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	-	0.7092	70.92%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6208	62.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8893	88.93%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.8559	85.59%
CYP3A4 substrate	-	0.5517	55.17%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.8518	85.18%
CYP2C9 inhibition	-	0.5772	57.72%
CYP2C19 inhibition	-	0.6272	62.72%
CYP2D6 inhibition	-	0.8368	83.68%
CYP1A2 inhibition	-	0.5218	52.18%
CYP2C8 inhibition	-	0.9684	96.84%
CYP inhibitory promiscuity	-	0.6854	68.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8891	88.91%
Skin irritation	-	0.7773	77.73%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8696	86.96%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8637	86.37%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6368	63.68%
Acute Oral Toxicity (c)	III	0.5628	56.28%
Estrogen receptor binding	-	0.4926	49.26%
Androgen receptor binding	+	0.7003	70.03%
Thyroid receptor binding	-	0.7184	71.84%
Glucocorticoid receptor binding	-	0.4852	48.52%
Aromatase binding	-	0.5445	54.45%
PPAR gamma	-	0.7649	76.49%
Honey bee toxicity	-	0.8495	84.95%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6790	67.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.41%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.07%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.95%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.84%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.30%	96.67%

Plants that contains it

• Goniothalamus amuyon
• Goniothalamus griffithii
• Goniothalamus laoticus

Cross-Links

• PubChem: 10706277
• LOTUS: LTS0189518
• wikiData: Q105264313