1,6,11-Trimethyl-5,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadecane-4,10-dione

Details

• Internal ID: fa94b66d-c128-4c03-a07a-57872a9a91cd
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 1,6,11-trimethyl-5,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadecane-4,10-dione
• SMILES (Canonical): CC12CCCC3(C1C(CC4(C2CC(=O)O4)C)OC3=O)C
• SMILES (Isomeric): CC12CCCC3(C1C(CC4(C2CC(=O)O4)C)OC3=O)C
• InChI: InChI=1S/C16H22O4/c1-14-5-4-6-15(2)12(14)9(19-13(15)18)8-16(3)10(14)7-11(17)20-16/h9-10,12H,4-8H2,1-3H3
• InChI Key: DJAOAMDRXOFIBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 4
• 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	+	0.9856	98.56%
Caco-2	+	0.8981	89.81%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6952	69.52%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9683	96.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9004	90.04%
P-glycoprotein inhibitior	-	0.7681	76.81%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	+	0.5962	59.62%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.8387	83.87%
CYP3A4 inhibition	-	0.8350	83.50%
CYP2C9 inhibition	-	0.9231	92.31%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.8077	80.77%
CYP2C8 inhibition	-	0.8649	86.49%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8608	86.08%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.5194	51.94%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6773	67.73%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8768	87.68%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8170	81.70%
Acute Oral Toxicity (c)	III	0.6584	65.84%
Estrogen receptor binding	+	0.8424	84.24%
Androgen receptor binding	+	0.6542	65.42%
Thyroid receptor binding	-	0.5344	53.44%
Glucocorticoid receptor binding	-	0.5364	53.64%
Aromatase binding	+	0.6117	61.17%
PPAR gamma	-	0.4885	48.85%
Honey bee toxicity	-	0.7799	77.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9826	98.26%

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	88.95%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.83%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.90%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.79%	95.71%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%

Plants that contains it

• Salvia sahendica

Cross-Links

• PubChem: 75244351
• LOTUS: LTS0137425
• wikiData: Q104981881