Dikojiacid B

Details

• Internal ID: 99605060-5e8b-456f-9cf0-b0fb964a6e5b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]ethyl]-6-(hydroxymethyl)pyran-4-one
• SMILES (Canonical): CC(C1=C(C(=O)C=C(O1)CO)O)C2=C(C(=O)C=C(O2)CO)O
• SMILES (Isomeric): CC(C1=C(C(=O)C=C(O1)CO)O)C2=C(C(=O)C=C(O2)CO)O
• InChI: InChI=1S/C14H14O8/c1-6(13-11(19)9(17)2-7(4-15)21-13)14-12(20)10(18)3-8(5-16)22-14/h2-3,6,15-16,19-20H,4-5H2,1H3
• InChI Key: LTLNIJQADYJVTG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₈
• Molecular Weight: 310.26 g/mol
• Exact Mass: 310.06886740 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8120	81.20%
Caco-2	-	0.7072	70.72%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8284	82.84%
OATP2B1 inhibitior	+	0.5761	57.61%
OATP1B1 inhibitior	+	0.8127	81.27%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9315	93.15%
P-glycoprotein inhibitior	-	0.8262	82.62%
P-glycoprotein substrate	-	0.9140	91.40%
CYP3A4 substrate	-	0.6494	64.94%
CYP2C9 substrate	-	0.6093	60.93%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	-	0.7364	73.64%
CYP2C19 inhibition	-	0.8163	81.63%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.8279	82.79%
CYP2C8 inhibition	-	0.9599	95.99%
CYP inhibitory promiscuity	-	0.6942	69.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6620	66.20%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8299	82.99%
Skin irritation	-	0.8486	84.86%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6811	68.11%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.8108	81.08%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8213	82.13%
Acute Oral Toxicity (c)	III	0.7017	70.17%
Estrogen receptor binding	+	0.6062	60.62%
Androgen receptor binding	+	0.6326	63.26%
Thyroid receptor binding	-	0.6523	65.23%
Glucocorticoid receptor binding	+	0.7730	77.30%
Aromatase binding	-	0.5581	55.81%
PPAR gamma	+	0.6245	62.45%
Honey bee toxicity	-	0.9696	96.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.3772	37.72%

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	96.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.93%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.55%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.58%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.04%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.26%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.14%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85692821
• LOTUS: LTS0007076
• wikiData: Q105157002