6-(Hydroxymethyl)-2,11,11-trimethyl-8-oxatricyclo[7.3.0.02,5]dodeca-3,5,9-trien-7-one

Details

• Internal ID: 8e54fa8d-f3c6-4415-8747-5b132790f2b0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: 6-(hydroxymethyl)-2,11,11-trimethyl-8-oxatricyclo[7.3.0.02,5]dodeca-3,5,9-trien-7-one
• InChI: InChI=1S/C15H18O3/c1-14(2)6-11-12(7-14)18-13(17)9(8-16)10-4-5-15(10,11)3/h4-5,7,11,16H,6,8H2,1-3H3
• InChI Key: OBEAAIHWMHGTIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• 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	+	0.9929	99.29%
Caco-2	+	0.7896	78.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5034	50.34%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9249	92.49%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	-	0.8109	81.09%
P-glycoprotein inhibitior	-	0.9353	93.53%
P-glycoprotein substrate	-	0.7848	78.48%
CYP3A4 substrate	+	0.5886	58.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.7805	78.05%
CYP2C19 inhibition	-	0.8011	80.11%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.5176	51.76%
CYP2C8 inhibition	-	0.9081	90.81%
CYP inhibitory promiscuity	-	0.8649	86.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4645	46.45%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.8640	86.40%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9078	90.78%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4411	44.11%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5137	51.37%
skin sensitisation	-	0.6138	61.38%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6152	61.52%
Acute Oral Toxicity (c)	III	0.5487	54.87%
Estrogen receptor binding	-	0.5465	54.65%
Androgen receptor binding	-	0.5914	59.14%
Thyroid receptor binding	+	0.5757	57.57%
Glucocorticoid receptor binding	-	0.6144	61.44%
Aromatase binding	-	0.6783	67.83%
PPAR gamma	-	0.6334	63.34%
Honey bee toxicity	-	0.9438	94.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9228	92.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.32%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.82%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	84.42%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.88%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.94%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.56%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78079370
• LOTUS: LTS0006766
• wikiData: Q104193206