2-Hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one

Details

• Internal ID: 2584bf8e-e116-42af-ae68-33d4aa0027fc
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one
• InChI: InChI=1S/C15H22O4/c1-8-9-5-14(2,3)6-11(9)15(18,7-16)10-4-12(8)19-13(10)17/h6,8-10,12,16,18H,4-5,7H2,1-3H3
• InChI Key: HEGLSOPJIACORB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.6542	65.42%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7098	70.98%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8793	87.93%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	-	0.9320	93.20%
P-glycoprotein inhibitior	-	0.9292	92.92%
P-glycoprotein substrate	-	0.6993	69.93%
CYP3A4 substrate	+	0.6007	60.07%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.7340	73.40%
CYP2C19 inhibition	-	0.7716	77.16%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.7259	72.59%
CYP2C8 inhibition	-	0.9191	91.91%
CYP inhibitory promiscuity	-	0.9409	94.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5626	56.26%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.6479	64.79%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5255	52.55%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8321	83.21%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4877	48.77%
Acute Oral Toxicity (c)	III	0.4878	48.78%
Estrogen receptor binding	-	0.5717	57.17%
Androgen receptor binding	+	0.5482	54.82%
Thyroid receptor binding	+	0.6062	60.62%
Glucocorticoid receptor binding	-	0.6070	60.70%
Aromatase binding	-	0.7992	79.92%
PPAR gamma	-	0.6516	65.16%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9484	94.84%

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	94.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.74%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.18%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.23%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.60%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.70%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.46%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.77%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.60%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.02%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162843087
• LOTUS: LTS0142020
• wikiData: Q104167759