1,4-Dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octan-7-ol

Details

• Internal ID: 760d45ad-0c0b-4f7c-b76e-c8eedbf9e9d1
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octan-7-ol
• SMILES (Canonical): CC1COC2(C(CC1C2=C)O)C
• SMILES (Isomeric): CC1COC2(C(CC1C2=C)O)C
• InChI: InChI=1S/C10H16O2/c1-6-5-12-10(3)7(2)8(6)4-9(10)11/h6,8-9,11H,2,4-5H2,1,3H3
• InChI Key: QZYDNGSONZSLGW-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: 0.70
• Atomic LogP (AlogP): 1.35
• 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	+	0.9793	97.93%
Caco-2	-	0.6807	68.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5640	56.40%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9860	98.60%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.8717	87.17%
CYP3A4 substrate	+	0.5182	51.82%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7491	74.91%
CYP3A4 inhibition	-	0.8546	85.46%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.7453	74.53%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.7436	74.36%
CYP2C8 inhibition	-	0.8931	89.31%
CYP inhibitory promiscuity	-	0.9411	94.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9017	90.17%
Carcinogenicity (trinary)	Non-required	0.6102	61.02%
Eye corrosion	-	0.9752	97.52%
Eye irritation	+	0.8050	80.50%
Skin irritation	-	0.5984	59.84%
Skin corrosion	-	0.9300	93.00%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6410	64.10%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6466	64.66%
skin sensitisation	-	0.6492	64.92%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5288	52.88%
Acute Oral Toxicity (c)	III	0.6720	67.20%
Estrogen receptor binding	-	0.7739	77.39%
Androgen receptor binding	-	0.5869	58.69%
Thyroid receptor binding	-	0.7726	77.26%
Glucocorticoid receptor binding	-	0.6961	69.61%
Aromatase binding	-	0.7744	77.44%
PPAR gamma	-	0.8357	83.57%
Honey bee toxicity	-	0.8003	80.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8995	89.95%

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	94.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.75%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.68%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.55%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.36%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.98%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.76%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.64%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.14%	97.21%

Plants that contains it

• Actinidia polygama
• Mangifera indica

Cross-Links

• PubChem: 5318260
• NPASS: NPC154822