14,14-Dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

Details

• Internal ID: 289d07f7-e691-46de-8406-f912e8248727
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
• SMILES (Canonical): CC1(C2CCC3C24CC1CC=C4C(=O)OC3)C
• SMILES (Isomeric): CC1(C2CCC3C24CC1CC=C4C(=O)OC3)C
• InChI: InChI=1S/C15H20O2/c1-14(2)9-3-5-11-13(16)17-8-10-4-6-12(14)15(10,11)7-9/h5,9-10,12H,3-4,6-8H2,1-2H3
• InChI Key: ADOYHGWXKOUPHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• 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	+	0.9958	99.58%
Caco-2	+	0.9138	91.38%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5875	58.75%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8859	88.59%
P-glycoprotein inhibitior	-	0.9286	92.86%
P-glycoprotein substrate	-	0.8031	80.31%
CYP3A4 substrate	+	0.5610	56.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9409	94.09%
CYP2C9 inhibition	-	0.7713	77.13%
CYP2C19 inhibition	-	0.5572	55.72%
CYP2D6 inhibition	-	0.8420	84.20%
CYP1A2 inhibition	-	0.6330	63.30%
CYP2C8 inhibition	-	0.8297	82.97%
CYP inhibitory promiscuity	-	0.8366	83.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6260	62.60%
Eye corrosion	-	0.9557	95.57%
Eye irritation	-	0.6008	60.08%
Skin irritation	-	0.7156	71.56%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4358	43.58%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5069	50.69%
skin sensitisation	+	0.5052	50.52%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5397	53.97%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	-	0.5361	53.61%
Androgen receptor binding	-	0.6635	66.35%
Thyroid receptor binding	-	0.6117	61.17%
Glucocorticoid receptor binding	-	0.8138	81.38%
Aromatase binding	-	0.7191	71.91%
PPAR gamma	-	0.7922	79.22%
Honey bee toxicity	-	0.8381	83.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	93.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.45%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.57%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.13%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.68%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.22%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.18%	97.09%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 14166754
• LOTUS: LTS0253280
• wikiData: Q104909719