7-[Hydroxy(phenyl)methyl]-2,6-dioxabicyclo[3.2.1]octan-3-one

Details

• Internal ID: 47e83df7-1eb3-42d1-b05d-137b2e817eaa
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: 7-[hydroxy(phenyl)methyl]-2,6-dioxabicyclo[3.2.1]octan-3-one
• SMILES (Canonical): C1C2CC(=O)OC1C(O2)C(C3=CC=CC=C3)O
• SMILES (Isomeric): C1C2CC(=O)OC1C(O2)C(C3=CC=CC=C3)O
• InChI: InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)13(16-9)12(15)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2
• InChI Key: MSCFRJKAIKPXQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9204	92.04%
Caco-2	+	0.7012	70.12%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7072	70.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7995	79.95%
P-glycoprotein inhibitior	-	0.9343	93.43%
P-glycoprotein substrate	-	0.9121	91.21%
CYP3A4 substrate	-	0.5887	58.87%
CYP2C9 substrate	-	0.6007	60.07%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.7568	75.68%
CYP2C9 inhibition	-	0.8542	85.42%
CYP2C19 inhibition	-	0.6886	68.86%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	-	0.7935	79.35%
CYP2C8 inhibition	-	0.9167	91.67%
CYP inhibitory promiscuity	-	0.9344	93.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5167	51.67%
Eye corrosion	-	0.9584	95.84%
Eye irritation	-	0.5877	58.77%
Skin irritation	-	0.6315	63.15%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7638	76.38%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8601	86.01%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5621	56.21%
Acute Oral Toxicity (c)	III	0.2977	29.77%
Estrogen receptor binding	+	0.5437	54.37%
Androgen receptor binding	-	0.6606	66.06%
Thyroid receptor binding	-	0.7720	77.20%
Glucocorticoid receptor binding	-	0.7219	72.19%
Aromatase binding	-	0.7461	74.61%
PPAR gamma	-	0.5895	58.95%
Honey bee toxicity	-	0.7031	70.31%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.3738	37.38%

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	94.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.15%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.01%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.80%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.38%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.68%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	82.13%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.40%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.92%	94.08%

Plants that contains it

• Goniothalamus amuyon

Cross-Links

• PubChem: 163000693
• LOTUS: LTS0007096
• wikiData: Q105171084