Aspterric acid

Details

• Internal ID: 3dc970d3-9a53-456c-86ae-7884bd0a3378
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,5S,7R,8R)-7-hydroxy-4-propan-2-ylidene-9-oxatricyclo[6.2.1.01,5]undecane-7-carboxylic acid
• InChI: InChI=1S/C14H20O4/c1-8(2)9-3-4-13-6-11(18-7-13)14(17,12(15)16)5-10(9)13/h10-11,17H,3-7H2,1-2H3,(H,15,16)/t10-,11+,13+,14+/m0/s1
• InChI Key: MOFTYCBBUIGCKI-OIMNJJJWSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	-	0.5997	59.97%
Blood Brain Barrier	-	0.6322	63.22%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8086	80.86%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6542	65.42%
BSEP inhibitior	-	0.8594	85.94%
P-glycoprotein inhibitior	-	0.9659	96.59%
P-glycoprotein substrate	-	0.8217	82.17%
CYP3A4 substrate	+	0.5262	52.62%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.9385	93.85%
CYP2C9 inhibition	-	0.7653	76.53%
CYP2C19 inhibition	-	0.8039	80.39%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.7247	72.47%
CYP2C8 inhibition	-	0.7846	78.46%
CYP inhibitory promiscuity	-	0.9624	96.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.6632	66.32%
Skin irritation	-	0.6406	64.06%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8692	86.92%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6045	60.45%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5410	54.10%
Acute Oral Toxicity (c)	III	0.4291	42.91%
Estrogen receptor binding	+	0.6341	63.41%
Androgen receptor binding	-	0.5185	51.85%
Thyroid receptor binding	-	0.5298	52.98%
Glucocorticoid receptor binding	+	0.7264	72.64%
Aromatase binding	-	0.5421	54.21%
PPAR gamma	+	0.5236	52.36%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9424	94.24%

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	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.01%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.50%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.04%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684610
• LOTUS: LTS0099687
• wikiData: Q105168876