Deoxysporothric acid

Details

• Internal ID: 91402676-2406-4269-b1aa-f6b8f4211260
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
• InChI: InChI=1S/C13H20O4/c1-3-4-5-6-7-10-8-11(13(16)17-10)9(2)12(14)15/h10-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m1/s1
• InChI Key: RHVCCGGUZCFSLF-GHMZBOCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEMBL4171092

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	-	0.5871	58.71%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7462	74.62%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9370	93.70%
P-glycoprotein inhibitior	-	0.9426	94.26%
P-glycoprotein substrate	-	0.7513	75.13%
CYP3A4 substrate	-	0.5334	53.34%
CYP2C9 substrate	+	0.8032	80.32%
CYP2D6 substrate	-	0.9016	90.16%
CYP3A4 inhibition	-	0.6676	66.76%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.7079	70.79%
CYP2D6 inhibition	-	0.8896	88.96%
CYP1A2 inhibition	-	0.5962	59.62%
CYP2C8 inhibition	-	0.8266	82.66%
CYP inhibitory promiscuity	-	0.8830	88.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6735	67.35%
Eye corrosion	-	0.9649	96.49%
Eye irritation	+	0.8471	84.71%
Skin irritation	+	0.6262	62.62%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.8678	86.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6315	63.15%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.7692	76.92%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6176	61.76%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	+	0.5457	54.57%
Androgen receptor binding	-	0.5913	59.13%
Thyroid receptor binding	-	0.6169	61.69%
Glucocorticoid receptor binding	+	0.6154	61.54%
Aromatase binding	-	0.8267	82.67%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.9807	98.07%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	90.52%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.90%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.12%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.20%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.05%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.79%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.50%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.97%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.54%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589830
• LOTUS: LTS0202562
• wikiData: Q105236633