3,3,5-Trimethyl-2-oxabicyclo[2.2.2]oct-5-en-4-ol

Details

• Internal ID: 2b062cba-104b-4201-bf2b-e5ace4bd8f86
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 3,3,5-trimethyl-2-oxabicyclo[2.2.2]oct-5-en-4-ol
• SMILES (Canonical): CC1=CC2CCC1(C(O2)(C)C)O
• SMILES (Isomeric): CC1=CC2CCC1(C(O2)(C)C)O
• InChI: InChI=1S/C10H16O2/c1-7-6-8-4-5-10(7,11)9(2,3)12-8/h6,8,11H,4-5H2,1-3H3
• InChI Key: GQIICITVAFFRLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.64
• 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	+	0.9906	99.06%
Caco-2	+	0.7480	74.80%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5559	55.59%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9427	94.27%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9566	95.66%
CYP3A4 substrate	+	0.5086	50.86%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.8582	85.82%
CYP2C9 inhibition	-	0.9018	90.18%
CYP2C19 inhibition	-	0.7450	74.50%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.9003	90.03%
CYP inhibitory promiscuity	-	0.8945	89.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6039	60.39%
Eye corrosion	-	0.9825	98.25%
Eye irritation	+	0.5882	58.82%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.7670	76.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7846	78.46%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6358	63.58%
skin sensitisation	+	0.6205	62.05%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6965	69.65%
Acute Oral Toxicity (c)	III	0.7568	75.68%
Estrogen receptor binding	-	0.8504	85.04%
Androgen receptor binding	-	0.6194	61.94%
Thyroid receptor binding	-	0.8326	83.26%
Glucocorticoid receptor binding	-	0.8638	86.38%
Aromatase binding	-	0.9165	91.65%
PPAR gamma	-	0.7919	79.19%
Honey bee toxicity	-	0.9554	95.54%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5869	58.69%

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	91.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	87.97%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.32%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.50%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.74%	95.56%
CHEMBL1871	P10275	Androgen Receptor	80.20%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.20%	92.94%

Plants that contains it

• Mentha canadensis

Cross-Links

• PubChem: 162864350
• LOTUS: LTS0033557
• wikiData: Q105015404