Decarestrictine C

Details

• Internal ID: fc26f454-67a0-4789-bf2f-1e7ea73cc792
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (4E)-5,8-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h3,7,9,11-12H,2,4-6H2,1H3/b8-3+
• InChI Key: JDAGFQUEAYHSSR-FPYGCLRLSA-N
• Popularity: 3 references 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): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 140460-53-3
• 4,7-Dihydroxy-10-methyl-3,4,5,6,9,10-hexahydro-2H-oxecin-2-one
• starbld0001581
• (4E)-5,8-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
• (E)-4,7-dihydroxy-10-methyl-3,4,5,6,9,10-hexahydro-2H-oxecin-2-one
• 2H-Oxcein-2-one, 3,4,7,8,9,10-hexahydro-4,7-dihydroxy-10-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	+	0.6959	69.59%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6573	65.73%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9531	95.31%
P-glycoprotein inhibitior	-	0.9818	98.18%
P-glycoprotein substrate	-	0.9131	91.31%
CYP3A4 substrate	-	0.5227	52.27%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.7566	75.66%
CYP2C9 inhibition	-	0.9448	94.48%
CYP2C19 inhibition	-	0.8790	87.90%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.6465	64.65%
CYP2C8 inhibition	-	0.9295	92.95%
CYP inhibitory promiscuity	-	0.9698	96.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.9053	90.53%
Eye irritation	+	0.7913	79.13%
Skin irritation	-	0.5985	59.85%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5058	50.58%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6291	62.91%
skin sensitisation	-	0.7861	78.61%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5565	55.65%
Acute Oral Toxicity (c)	III	0.5420	54.20%
Estrogen receptor binding	-	0.8801	88.01%
Androgen receptor binding	-	0.6802	68.02%
Thyroid receptor binding	-	0.7351	73.51%
Glucocorticoid receptor binding	-	0.6445	64.45%
Aromatase binding	-	0.8331	83.31%
PPAR gamma	-	0.7763	77.63%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8013	80.13%

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	94.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.25%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.13%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.50%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438740
• LOTUS: LTS0061371
• wikiData: Q105125296