10-Hydroxy-4,4-dimethyl-8-methylidene-11-oxatricyclo[8.2.1.02,5]tridecan-13-one

Details

• Internal ID: bf6b5bd5-a13d-4f3c-9ec2-c1c3547f4dd6
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 10-hydroxy-4,4-dimethyl-8-methylidene-11-oxatricyclo[8.2.1.02,5]tridecan-13-one
• InChI: InChI=1S/C15H22O3/c1-9-4-5-12-10(7-14(12,2)3)11-8-18-15(17,6-9)13(11)16/h10-12,17H,1,4-8H2,2-3H3
• InChI Key: RUGRQWJJZMMLJI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• 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	+	0.9910	99.10%
Caco-2	+	0.8647	86.47%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7622	76.22%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9093	90.93%
P-glycoprotein inhibitior	-	0.9067	90.67%
P-glycoprotein substrate	-	0.8518	85.18%
CYP3A4 substrate	+	0.6325	63.25%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8281	82.81%
CYP3A4 inhibition	-	0.7986	79.86%
CYP2C9 inhibition	-	0.7403	74.03%
CYP2C19 inhibition	-	0.7467	74.67%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.5869	58.69%
CYP2C8 inhibition	-	0.7799	77.99%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5109	51.09%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.7449	74.49%
Skin irritation	-	0.5421	54.21%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4790	47.90%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.7790	77.90%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7059	70.59%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6495	64.95%
Acute Oral Toxicity (c)	III	0.5125	51.25%
Estrogen receptor binding	+	0.6227	62.27%
Androgen receptor binding	+	0.6011	60.11%
Thyroid receptor binding	+	0.6664	66.64%
Glucocorticoid receptor binding	+	0.5629	56.29%
Aromatase binding	-	0.6280	62.80%
PPAR gamma	-	0.6973	69.73%
Honey bee toxicity	-	0.8413	84.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9775	97.75%

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	96.69%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.94%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.28%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.69%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.49%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.20%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.22%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.12%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.26%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.74%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.61%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.03%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.22%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56667845
• LOTUS: LTS0147081
• wikiData: Q104196948