8,10,10-Trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione

Details

• Internal ID: 414ae41a-9adf-459d-a3dc-512cba600b2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
• SMILES (Canonical): CC1(CC2(CC(=O)OC3C24C1CCC4C(=O)O3)C)C
• SMILES (Isomeric): CC1(CC2(CC(=O)OC3C24C1CCC4C(=O)O3)C)C
• InChI: InChI=1S/C15H20O4/c1-13(2)7-14(3)6-10(16)18-12-15(14)8(11(17)19-12)4-5-9(13)15/h8-9,12H,4-7H2,1-3H3
• InChI Key: NGAMYGLHRNCUQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.27
• 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	+	0.9739	97.39%
Caco-2	+	0.7271	72.71%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6623	66.23%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9429	94.29%
P-glycoprotein inhibitior	-	0.8407	84.07%
P-glycoprotein substrate	-	0.8630	86.30%
CYP3A4 substrate	+	0.5562	55.62%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.9374	93.74%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.8773	87.73%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.8707	87.07%
CYP2C8 inhibition	-	0.8685	86.85%
CYP inhibitory promiscuity	-	0.9936	99.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7127	71.27%
Eye corrosion	-	0.9344	93.44%
Eye irritation	+	0.5271	52.71%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.6304	63.04%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7450	74.50%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8193	81.93%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7281	72.81%
Acute Oral Toxicity (c)	III	0.7129	71.29%
Estrogen receptor binding	+	0.7108	71.08%
Androgen receptor binding	+	0.6581	65.81%
Thyroid receptor binding	-	0.6493	64.93%
Glucocorticoid receptor binding	-	0.6529	65.29%
Aromatase binding	-	0.7004	70.04%
PPAR gamma	+	0.5233	52.33%
Honey bee toxicity	-	0.8898	88.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9589	95.89%

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	93.41%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.79%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.25%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.79%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.90%	98.95%
CHEMBL325	Q13547	Histone deacetylase 1	83.31%	95.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.56%	89.34%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.75%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.23%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.79%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.72%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73069238
• LOTUS: LTS0075079
• wikiData: Q104172476