Dikojiacid A

Details

• Internal ID: eb100a4e-acc9-408a-851b-35f101a7c5dc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: [5-hydroxy-6-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]ethyl]-4-oxopyran-2-yl]methyl acetate
• InChI: InChI=1S/C16H16O9/c1-7(15-13(21)11(19)3-9(5-17)24-15)16-14(22)12(20)4-10(25-16)6-23-8(2)18/h3-4,7,17,21-22H,5-6H2,1-2H3
• InChI Key: YGVRAVGZQGAYFE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₉
• Molecular Weight: 352.29 g/mol
• Exact Mass: 352.07943208 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7722	77.22%
Caco-2	-	0.7836	78.36%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	+	0.5710	57.10%
OATP1B1 inhibitior	+	0.8337	83.37%
OATP1B3 inhibitior	+	0.8044	80.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7558	75.58%
P-glycoprotein inhibitior	-	0.7000	70.00%
P-glycoprotein substrate	-	0.8553	85.53%
CYP3A4 substrate	-	0.5300	53.00%
CYP2C9 substrate	+	0.8123	81.23%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.9102	91.02%
CYP2C9 inhibition	-	0.8609	86.09%
CYP2C19 inhibition	-	0.8686	86.86%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.8920	89.20%
CYP2C8 inhibition	-	0.8736	87.36%
CYP inhibitory promiscuity	-	0.7521	75.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7329	73.29%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8944	89.44%
Skin irritation	-	0.8841	88.41%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7472	74.72%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.8794	87.94%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7791	77.91%
Acute Oral Toxicity (c)	III	0.7517	75.17%
Estrogen receptor binding	+	0.7738	77.38%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	-	0.5824	58.24%
Glucocorticoid receptor binding	+	0.7563	75.63%
Aromatase binding	+	0.5450	54.50%
PPAR gamma	+	0.6342	63.42%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7950	79.50%
Fish aquatic toxicity	+	0.8942	89.42%

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	98.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.78%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.94%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.52%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.92%	99.15%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.57%	89.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.08%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.42%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684450
• LOTUS: LTS0170326
• wikiData: Q105348281