4,8-Dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

Details

• Internal ID: 3c444cfe-c45f-4267-9f87-36433a41ab9d
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
• SMILES (Canonical): CC1CCC2C(C(=O)OC3C2C1CCC3=C)C
• SMILES (Isomeric): CC1CCC2C(C(=O)OC3C2C1CCC3=C)C
• InChI: InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,10-14H,2,4-7H2,1,3H3
• InChI Key: QCZOKYUBABLGDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.18
• 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	+	0.9953	99.53%
Caco-2	+	0.8971	89.71%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3856	38.56%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9097	90.97%
P-glycoprotein inhibitior	-	0.9068	90.68%
P-glycoprotein substrate	-	0.8834	88.34%
CYP3A4 substrate	+	0.5336	53.36%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.5618	56.18%
CYP2C9 inhibition	-	0.8931	89.31%
CYP2C19 inhibition	+	0.5142	51.42%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	+	0.7344	73.44%
CYP2C8 inhibition	-	0.8987	89.87%
CYP inhibitory promiscuity	-	0.7700	77.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5973	59.73%
Eye corrosion	-	0.9567	95.67%
Eye irritation	+	0.5667	56.67%
Skin irritation	-	0.5370	53.70%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6236	62.36%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	+	0.5964	59.64%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6052	60.52%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	-	0.7462	74.62%
Androgen receptor binding	+	0.5495	54.95%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4933	49.33%
Aromatase binding	-	0.8014	80.14%
PPAR gamma	-	0.8128	81.28%
Honey bee toxicity	-	0.7896	78.96%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.85%	94.80%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	86.24%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.82%	99.18%
CHEMBL1902	P62942	FK506-binding protein 1A	83.01%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.89%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.77%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.55%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.63%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.49%	97.25%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 73815679
• LOTUS: LTS0047434
• wikiData: Q105218683