Izfxfvsoqmezkb-mnfmdyebsa-

Details

• Internal ID: 028d8592-a252-4725-b018-d90a20e15259
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,3S,4S,5E)-3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4+/t9-,10+,12-/m0/s1
• InChI Key: IZFXFVSOQMEZKB-MNFMDYEBSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL453686
• IZFXFVSOQMEZKB-MNFMDYEBSA-
• InChI=1/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4+/t9-,10+,12-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8486	84.86%
Caco-2	+	0.5282	52.82%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5489	54.89%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8591	85.91%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.9153	91.53%
CYP3A4 substrate	-	0.5634	56.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.8238	82.38%
CYP2C9 inhibition	-	0.9042	90.42%
CYP2C19 inhibition	-	0.7681	76.81%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.7559	75.59%
CYP2C8 inhibition	-	0.9714	97.14%
CYP inhibitory promiscuity	-	0.9585	95.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.6601	66.01%
Skin irritation	-	0.6214	62.14%
Skin corrosion	-	0.8433	84.33%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8053	80.53%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	-	0.7790	77.90%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6064	60.64%
Acute Oral Toxicity (c)	III	0.5297	52.97%
Estrogen receptor binding	-	0.7204	72.04%
Androgen receptor binding	-	0.9227	92.27%
Thyroid receptor binding	-	0.7009	70.09%
Glucocorticoid receptor binding	-	0.5590	55.90%
Aromatase binding	-	0.9352	93.52%
PPAR gamma	-	0.7799	77.99%
Honey bee toxicity	-	0.9518	95.18%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6232	62.32%
Fish aquatic toxicity	+	0.8260	82.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.03%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.06%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.20%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.51%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.72%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	80.26%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10751829
• LOTUS: LTS0236694
• wikiData: Q103813472