(2-Hydroxy-5-oxo-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-1-yl)methyl benzoate

Details

• Internal ID: b520a9b4-eae9-41a7-b4b1-6069aa7e6d1b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (2-hydroxy-5-oxo-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-1-yl)methyl benzoate
• InChI: InChI=1S/C23H20O5/c24-20-19-16-11-12-23(20,13-27-21(25)15-9-5-2-6-10-15)18(17(16)22(26)28-19)14-7-3-1-4-8-14/h1-12,16-20,24H,13H2
• InChI Key: CHBCOIMIIGHEFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₀O₅
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	-	0.7915	79.15%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7466	74.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5622	56.22%
P-glycoprotein inhibitior	-	0.5349	53.49%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	+	0.5765	57.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.6208	62.08%
CYP2C19 inhibition	-	0.7012	70.12%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.8635	86.35%
CYP2C8 inhibition	+	0.5854	58.54%
CYP inhibitory promiscuity	-	0.6235	62.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.4949	49.49%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.7855	78.55%
Skin irritation	-	0.7311	73.11%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6448	64.48%
Micronuclear	+	0.7318	73.18%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.8059	80.59%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4671	46.71%
Acute Oral Toxicity (c)	III	0.5157	51.57%
Estrogen receptor binding	+	0.8100	81.00%
Androgen receptor binding	+	0.6386	63.86%
Thyroid receptor binding	-	0.5482	54.82%
Glucocorticoid receptor binding	-	0.4898	48.98%
Aromatase binding	-	0.5345	53.45%
PPAR gamma	+	0.6553	65.53%
Honey bee toxicity	-	0.8426	84.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.83%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.00%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.13%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.18%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	85.94%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.71%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.32%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5251990
• LOTUS: LTS0042380
• wikiData: Q104958533