Decarestrictine I

Details

• Internal ID: 133cebef-b243-4d34-8f70-98b0484c4f43
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
• SMILES (Canonical): CC1CC(C2C=CC(O2)CC(=O)O1)O
• SMILES (Isomeric): CC1CC(C2C=CC(O2)CC(=O)O1)O
• InChI: InChI=1S/C10H14O4/c1-6-4-8(11)9-3-2-7(14-9)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3
• InChI Key: BTLWKUIXHYMYIL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• RefChem:919737
• CHEBI:203698
• 7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.6391	63.91%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4720	47.20%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9380	93.80%
P-glycoprotein inhibitior	-	0.9673	96.73%
P-glycoprotein substrate	-	0.8912	89.12%
CYP3A4 substrate	-	0.5586	55.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.9166	91.66%
CYP2C9 inhibition	-	0.9572	95.72%
CYP2C19 inhibition	-	0.9266	92.66%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.7024	70.24%
CYP2C8 inhibition	-	0.9795	97.95%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4450	44.50%
Eye corrosion	-	0.9058	90.58%
Eye irritation	-	0.8876	88.76%
Skin irritation	-	0.5995	59.95%
Skin corrosion	-	0.8893	88.93%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8790	87.90%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7629	76.29%
skin sensitisation	-	0.7396	73.96%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6415	64.15%
Acute Oral Toxicity (c)	III	0.4859	48.59%
Estrogen receptor binding	-	0.8163	81.63%
Androgen receptor binding	-	0.7713	77.13%
Thyroid receptor binding	-	0.7940	79.40%
Glucocorticoid receptor binding	-	0.5790	57.90%
Aromatase binding	-	0.8438	84.38%
PPAR gamma	-	0.7742	77.42%
Honey bee toxicity	-	0.9120	91.20%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.4204	42.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	91.96%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.03%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.44%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.96%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10262130
• LOTUS: LTS0020596
• wikiData: Q77380128