CID 78174212

Details

• Internal ID: 21edd080-73b8-4048-89a7-9af71a77be0a
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C10H16O5/c1-6-4-7(11)2-3-8(12)9(13)5-10(14)15-6/h2-3,6-9,11-13H,4-5H2,1H3
• InChI Key: HWMMWMJBUOCCFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9350	93.50%
Caco-2	-	0.7869	78.69%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5989	59.89%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8671	86.71%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9641	96.41%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.8926	89.26%
CYP3A4 substrate	-	0.5621	56.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9643	96.43%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9677	96.77%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.9809	98.09%
CYP inhibitory promiscuity	-	0.9896	98.96%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6113	61.13%
Eye corrosion	-	0.9484	94.84%
Eye irritation	-	0.9216	92.16%
Skin irritation	-	0.5811	58.11%
Skin corrosion	-	0.8426	84.26%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7838	78.38%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.7041	70.41%
skin sensitisation	-	0.7728	77.28%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6947	69.47%
Acute Oral Toxicity (c)	IV	0.4539	45.39%
Estrogen receptor binding	-	0.8055	80.55%
Androgen receptor binding	-	0.7793	77.93%
Thyroid receptor binding	-	0.6885	68.85%
Glucocorticoid receptor binding	+	0.7140	71.40%
Aromatase binding	-	0.8926	89.26%
PPAR gamma	-	0.8016	80.16%
Honey bee toxicity	-	0.8704	87.04%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7518	75.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.20%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.83%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.53%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78174212
• LOTUS: LTS0182170
• wikiData: Q77377333