4-Hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

Details

• Internal ID: 326fe251-2b91-44e9-8128-85f215c55438
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
• SMILES (Canonical): C1C2CC(OC1C(C(=O)O2)O)C3=CC=CC=C3
• SMILES (Isomeric): C1C2CC(OC1C(C(=O)O2)O)C3=CC=CC=C3
• InChI: InChI=1S/C13H14O4/c14-12-11-7-9(16-13(12)15)6-10(17-11)8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2
• InChI Key: CZNUNTJCOFEAPI-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: 1.30
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9692	96.92%
Caco-2	+	0.6141	61.41%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7220	72.20%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.8977	89.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8850	88.50%
P-glycoprotein inhibitior	-	0.9443	94.43%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.6133	61.33%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.7970	79.70%
CYP3A4 inhibition	-	0.8955	89.55%
CYP2C9 inhibition	-	0.7996	79.96%
CYP2C19 inhibition	-	0.8395	83.95%
CYP2D6 inhibition	-	0.9623	96.23%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.7739	77.39%
CYP inhibitory promiscuity	-	0.9572	95.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.7285	72.85%
Skin irritation	-	0.5677	56.77%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6564	65.64%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.7658	76.58%
skin sensitisation	-	0.8672	86.72%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6456	64.56%
Acute Oral Toxicity (c)	III	0.3683	36.83%
Estrogen receptor binding	+	0.6877	68.77%
Androgen receptor binding	-	0.7057	70.57%
Thyroid receptor binding	-	0.7149	71.49%
Glucocorticoid receptor binding	-	0.6553	65.53%
Aromatase binding	-	0.7123	71.23%
PPAR gamma	+	0.5386	53.86%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7419	74.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.60%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.85%	96.09%

Plants that contains it

• Goniothalamus wightii

Cross-Links

• PubChem: 163098675
• LOTUS: LTS0191932
• wikiData: Q104972928