4,7,7,11-Tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-ol

Details

• Internal ID: b3be7246-a1c6-4a1c-9186-e444865d93ca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-ol
• InChI: InChI=1S/C15H26O2/c1-11-6-7-13-15(4,17-13)9-5-8-14(2,3)12(16)10-11/h10,12-13,16H,5-9H2,1-4H3
• InChI Key: UGEZIAGFRNUQOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 2
• 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	+	0.9919	99.19%
Caco-2	+	0.8783	87.83%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5086	50.86%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7481	74.81%
P-glycoprotein inhibitior	-	0.9002	90.02%
P-glycoprotein substrate	-	0.9264	92.64%
CYP3A4 substrate	+	0.5454	54.54%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7293	72.93%
CYP3A4 inhibition	-	0.6575	65.75%
CYP2C9 inhibition	-	0.6134	61.34%
CYP2C19 inhibition	+	0.5090	50.90%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	+	0.6389	63.89%
CYP2C8 inhibition	-	0.8309	83.09%
CYP inhibitory promiscuity	-	0.8632	86.32%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.7841	78.41%
Skin irritation	+	0.5369	53.69%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	+	0.5902	59.02%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8007	80.07%
Acute Oral Toxicity (c)	III	0.7132	71.32%
Estrogen receptor binding	-	0.6306	63.06%
Androgen receptor binding	-	0.6202	62.02%
Thyroid receptor binding	-	0.5475	54.75%
Glucocorticoid receptor binding	-	0.6088	60.88%
Aromatase binding	-	0.6803	68.03%
PPAR gamma	-	0.7113	71.13%
Honey bee toxicity	-	0.9567	95.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9156	91.56%

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	91.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.58%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.39%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.75%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.92%	97.25%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.43%	96.25%

Plants that contains it

• Torilis scabra

Cross-Links

• PubChem: 162976591
• LOTUS: LTS0154269
• wikiData: Q105272302