Dayaolingzhilactone A

Details

• Internal ID: 34aa1608-7285-4bbb-925b-04cb3dcb67da
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoic acid
• InChI: InChI=1S/C15H24O5/c1-11-12(2)15(19,20-14(11)18)10-8-6-4-3-5-7-9-13(16)17/h19H,3-10H2,1-2H3,(H,16,17)/t15-/m1/s1
• InChI Key: XTNDNDHWETWEOJ-OAHLLOKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9058	90.58%
Caco-2	+	0.6508	65.08%
Blood Brain Barrier	+	0.6355	63.55%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8060	80.60%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6320	63.20%
BSEP inhibitior	-	0.5332	53.32%
P-glycoprotein inhibitior	-	0.8656	86.56%
P-glycoprotein substrate	-	0.8938	89.38%
CYP3A4 substrate	-	0.5211	52.11%
CYP2C9 substrate	+	0.6025	60.25%
CYP2D6 substrate	-	0.9007	90.07%
CYP3A4 inhibition	-	0.7814	78.14%
CYP2C9 inhibition	-	0.9039	90.39%
CYP2C19 inhibition	-	0.8536	85.36%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8488	84.88%
CYP2C8 inhibition	-	0.9131	91.31%
CYP inhibitory promiscuity	-	0.9541	95.41%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9353	93.53%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9787	97.87%
Eye irritation	+	0.5564	55.64%
Skin irritation	-	0.5375	53.75%
Skin corrosion	-	0.9133	91.33%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4597	45.97%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8429	84.29%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6105	61.05%
Acute Oral Toxicity (c)	III	0.3943	39.43%
Estrogen receptor binding	+	0.5426	54.26%
Androgen receptor binding	-	0.7492	74.92%
Thyroid receptor binding	+	0.5216	52.16%
Glucocorticoid receptor binding	-	0.4810	48.10%
Aromatase binding	+	0.5533	55.33%
PPAR gamma	+	0.5450	54.50%
Honey bee toxicity	-	0.9775	97.75%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9547	95.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.23%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.78%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683526
• LOTUS: LTS0201081
• wikiData: Q105341684