6,7,9,9-Tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-dione

Details

• Internal ID: 3dd014ab-0472-4483-b82d-e43670245f69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-dione
• SMILES (Canonical): CC1CCC2C3(C1(C4C(C4(C)C)C(=O)C3=O)C)O2
• SMILES (Isomeric): CC1CCC2C3(C1(C4C(C4(C)C)C(=O)C3=O)C)O2
• InChI: InChI=1S/C15H20O3/c1-7-5-6-8-15(18-8)12(17)10(16)9-11(13(9,2)3)14(7,15)4/h7-9,11H,5-6H2,1-4H3
• InChI Key: NGUGLLPTHUYIGI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• 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	+	0.7342	73.42%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5931	59.31%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9876	98.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9717	97.17%
P-glycoprotein inhibitior	-	0.8047	80.47%
P-glycoprotein substrate	-	0.8904	89.04%
CYP3A4 substrate	+	0.5560	55.60%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8044	80.44%
CYP3A4 inhibition	-	0.8333	83.33%
CYP2C9 inhibition	-	0.7555	75.55%
CYP2C19 inhibition	-	0.7782	77.82%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.5397	53.97%
CYP2C8 inhibition	-	0.8694	86.94%
CYP inhibitory promiscuity	-	0.9542	95.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5960	59.60%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.8924	89.24%
Skin irritation	-	0.5612	56.12%
Skin corrosion	-	0.7640	76.40%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5850	58.50%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6754	67.54%
Acute Oral Toxicity (c)	III	0.5564	55.64%
Estrogen receptor binding	+	0.8368	83.68%
Androgen receptor binding	+	0.5977	59.77%
Thyroid receptor binding	+	0.5459	54.59%
Glucocorticoid receptor binding	-	0.5384	53.84%
Aromatase binding	-	0.6061	60.61%
PPAR gamma	-	0.7176	71.76%
Honey bee toxicity	-	0.8297	82.97%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.8388	83.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.83%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.51%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.36%	86.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.79%	97.14%
CHEMBL2581	P07339	Cathepsin D	81.79%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.34%	85.11%
CHEMBL325	Q13547	Histone deacetylase 1	80.91%	95.92%
CHEMBL1871	P10275	Androgen Receptor	80.86%	96.43%

Plants that contains it

• Nardostachys jatamansi

Cross-Links

• PubChem: 15625236
• LOTUS: LTS0265256
• wikiData: Q105179184