dipiodialide D

Details

• Internal ID: 0b10e0ce-110f-4f9f-9aac-78153c612940
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (4R,10R)-4-hydroxy-10-methyloxecane-2,6-dione
• SMILES (Canonical): CC1CCCC(=O)CC(CC(=O)O1)O
• SMILES (Isomeric): C[C@@H]1CCCC(=O)C[C@H](CC(=O)O1)O
• InChI: InChI=1S/C10H16O4/c1-7-3-2-4-8(11)5-9(12)6-10(13)14-7/h7,9,12H,2-6H2,1H3/t7-,9-/m1/s1
• InChI Key: JFKRZDCXAMWXSG-VXNVDRBHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL476689

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9485	94.85%
Caco-2	+	0.8282	82.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6919	69.19%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9400	94.00%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9322	93.22%
CYP3A4 substrate	-	0.5729	57.29%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.9245	92.45%
CYP2C19 inhibition	-	0.9224	92.24%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.6569	65.69%
CYP2C8 inhibition	-	0.9645	96.45%
CYP inhibitory promiscuity	-	0.9945	99.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	-	0.8439	84.39%
Eye irritation	+	0.9443	94.43%
Skin irritation	+	0.5935	59.35%
Skin corrosion	-	0.7423	74.23%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7892	78.92%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.8291	82.91%
skin sensitisation	-	0.9227	92.27%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5821	58.21%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5840	58.40%
Acute Oral Toxicity (c)	III	0.6769	67.69%
Estrogen receptor binding	-	0.9229	92.29%
Androgen receptor binding	-	0.8069	80.69%
Thyroid receptor binding	-	0.8271	82.71%
Glucocorticoid receptor binding	-	0.7077	70.77%
Aromatase binding	-	0.8478	84.78%
PPAR gamma	-	0.8596	85.96%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7847	78.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.16%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.75%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.94%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.52%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.49%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44584585
• LOTUS: LTS0025494
• wikiData: Q105126722