Acrostalidic acid

Details

• Internal ID: 39958663-e72c-4da7-947f-977f599ec21f
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (4aR,6aR,7S,10aR,10bS)-7,10a-dimethyl-2-oxo-1,4,4a,6a,8,9,10,10b-octahydrobenzo[f]isochromene-7-carboxylic acid
• InChI: InChI=1S/C16H22O4/c1-15-6-3-7-16(2,14(18)19)12(15)5-4-10-9-20-13(17)8-11(10)15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,19)/t10-,11-,12+,15+,16-/m0/s1
• InChI Key: QZDLOWBWMWAWPV-KSMPYDNASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9688	96.88%
Caco-2	+	0.7718	77.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8078	80.78%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8493	84.93%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5967	59.67%
BSEP inhibitior	-	0.7542	75.42%
P-glycoprotein inhibitior	-	0.8846	88.46%
P-glycoprotein substrate	-	0.8124	81.24%
CYP3A4 substrate	+	0.5595	55.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.7827	78.27%
CYP2C9 inhibition	-	0.9053	90.53%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.8109	81.09%
CYP2C8 inhibition	-	0.8213	82.13%
CYP inhibitory promiscuity	-	0.9862	98.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.7072	70.72%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5886	58.86%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8459	84.59%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5193	51.93%
Acute Oral Toxicity (c)	III	0.5721	57.21%
Estrogen receptor binding	+	0.5717	57.17%
Androgen receptor binding	-	0.5898	58.98%
Thyroid receptor binding	+	0.5267	52.67%
Glucocorticoid receptor binding	+	0.5507	55.07%
Aromatase binding	-	0.5787	57.87%
PPAR gamma	-	0.5850	58.50%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9849	98.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.83%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.49%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.43%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.79%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.58%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.55%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23252180
• LOTUS: LTS0099303
• wikiData: Q75067288