Anthracophyllic acid

Details

• Internal ID: a228388b-29a1-49a7-a058-aebb1be609d7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones
• IUPAC Name: (4R)-4-[(5S)-3-methyl-2,9-dioxo-1-oxa-6-azaspiro[4.4]nona-3,7-dien-8-yl]cyclohexene-1-carboxylic acid
• InChI: InChI=1S/C15H15NO5/c1-8-6-15(21-14(8)20)12(17)11(7-16-15)9-2-4-10(5-3-9)13(18)19/h4,6-7,9,16H,2-3,5H2,1H3,(H,18,19)/t9-,15-/m0/s1
• InChI Key: URLXNUFTDUXVQZ-VFZGTOFNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₅NO₅
• Molecular Weight: 289.28 g/mol
• Exact Mass: 289.09502258 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8726	87.26%
Caco-2	-	0.7938	79.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8207	82.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	-	0.8497	84.97%
P-glycoprotein inhibitior	-	0.9161	91.61%
P-glycoprotein substrate	-	0.7995	79.95%
CYP3A4 substrate	+	0.5338	53.38%
CYP2C9 substrate	-	0.7824	78.24%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.9818	98.18%
CYP2C9 inhibition	-	0.7900	79.00%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.7786	77.86%
CYP2C8 inhibition	-	0.5946	59.46%
CYP inhibitory promiscuity	-	0.8814	88.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5264	52.64%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9748	97.48%
Skin irritation	-	0.7616	76.16%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6415	64.15%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7496	74.96%
skin sensitisation	-	0.8380	83.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5757	57.57%
Acute Oral Toxicity (c)	III	0.5678	56.78%
Estrogen receptor binding	-	0.7471	74.71%
Androgen receptor binding	+	0.5322	53.22%
Thyroid receptor binding	-	0.5920	59.20%
Glucocorticoid receptor binding	-	0.5977	59.77%
Aromatase binding	-	0.6421	64.21%
PPAR gamma	-	0.6931	69.31%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8465	84.65%

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	92.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.51%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.68%	93.99%
CHEMBL4208	P20618	Proteasome component C5	87.44%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.29%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.09%	93.03%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.29%	88.84%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.00%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	80.79%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.55%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585897
• LOTUS: LTS0106889
• wikiData: Q77494378