(1R,2R,5S,8S)-5-hydroxy-2,6,10,10-tetramethyl-12-oxatricyclo[6.3.1.01,8]dodec-6-en-9-one

Details

• Internal ID: 7d9c8e77-fd28-44c2-886d-2a6adfba1e34
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2R,5S,8S)-5-hydroxy-2,6,10,10-tetramethyl-12-oxatricyclo[6.3.1.01,8]dodec-6-en-9-one
• InChI: InChI=1S/C15H22O3/c1-9-7-14-12(17)13(3,4)8-15(14,18-14)10(2)5-6-11(9)16/h7,10-11,16H,5-6,8H2,1-4H3/t10-,11+,14-,15-/m1/s1
• InChI Key: MWQWIKHVCLVRDU-BAESOJJISA-N
• Popularity: 2 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): 49.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.23
• 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	+	0.9947	99.47%
Caco-2	+	0.7402	74.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6908	69.08%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.9280	92.80%
P-glycoprotein substrate	-	0.8632	86.32%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.8043	80.43%
CYP2D6 substrate	-	0.7477	74.77%
CYP3A4 inhibition	-	0.8078	80.78%
CYP2C9 inhibition	-	0.7732	77.32%
CYP2C19 inhibition	-	0.7786	77.86%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.6238	62.38%
CYP2C8 inhibition	-	0.8969	89.69%
CYP inhibitory promiscuity	-	0.9531	95.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5888	58.88%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9017	90.17%
Skin irritation	+	0.5252	52.52%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6189	61.89%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.6158	61.58%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5114	51.14%
Acute Oral Toxicity (c)	III	0.4249	42.49%
Estrogen receptor binding	-	0.7228	72.28%
Androgen receptor binding	+	0.6393	63.93%
Thyroid receptor binding	+	0.5828	58.28%
Glucocorticoid receptor binding	-	0.5152	51.52%
Aromatase binding	-	0.6100	61.00%
PPAR gamma	-	0.7347	73.47%
Honey bee toxicity	-	0.9379	93.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5032	50.32%
Fish aquatic toxicity	+	0.9018	90.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.26%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.54%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.81%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.35%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.46%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	82.00%	91.49%
CHEMBL1871	P10275	Androgen Receptor	81.87%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.63%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.26%	86.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.60%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162896904
• LOTUS: LTS0019551
• wikiData: Q105173740