14-Hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione

Details

• Internal ID: aeeb81bc-614f-4d1a-a528-60f15d92216a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: 14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione
• InChI: InChI=1S/C22H28O4/c1-20(2)15-6-7-16-14(11-13(15)5-8-19(25)26-20)9-10-21(3)17(23)12-18(24)22(16,21)4/h5,8,11,15,18,24H,6-7,9-10,12H2,1-4H3
• InChI Key: VAVPMWAWMDNSAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.6914	69.14%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7269	72.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8095	80.95%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7098	70.98%
P-glycoprotein inhibitior	-	0.6616	66.16%
P-glycoprotein substrate	-	0.6847	68.47%
CYP3A4 substrate	+	0.6484	64.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.7940	79.40%
CYP2C9 inhibition	-	0.7983	79.83%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.5411	54.11%
CYP2C8 inhibition	-	0.6724	67.24%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9687	96.87%
Skin irritation	+	0.6787	67.87%
Skin corrosion	-	0.9004	90.04%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8092	80.92%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5756	57.56%
skin sensitisation	-	0.7236	72.36%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.8578	85.78%
Acute Oral Toxicity (c)	I	0.3114	31.14%
Estrogen receptor binding	+	0.7914	79.14%
Androgen receptor binding	+	0.7480	74.80%
Thyroid receptor binding	+	0.7285	72.85%
Glucocorticoid receptor binding	+	0.7176	71.76%
Aromatase binding	+	0.6535	65.35%
PPAR gamma	-	0.4844	48.44%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6484	64.84%
Fish aquatic toxicity	+	0.9885	98.85%

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	98.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.15%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.74%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.81%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.41%	94.75%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.84%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814314
• LOTUS: LTS0095526
• wikiData: Q104199174