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

Details

• Internal ID: 345a230a-3d2e-43e4-81df-cff03d5b8a9f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
• SMILES (Canonical): CC1(CC2(CC(=O)OC3C24C1CC(C4C(=O)O3)O)C)C
• SMILES (Isomeric): CC1(CC2(CC(=O)OC3C24C1CC(C4C(=O)O3)O)C)C
• InChI: InChI=1S/C15H20O5/c1-13(2)6-14(3)5-9(17)19-12-15(14)8(13)4-7(16)10(15)11(18)20-12/h7-8,10,12,16H,4-6H2,1-3H3
• InChI Key: WCGQSACAGPUTQJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9764	97.64%
Caco-2	+	0.6347	63.47%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6648	66.48%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.8963	89.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9475	94.75%
P-glycoprotein inhibitior	-	0.8356	83.56%
P-glycoprotein substrate	-	0.8011	80.11%
CYP3A4 substrate	+	0.5898	58.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8150	81.50%
CYP3A4 inhibition	-	0.8735	87.35%
CYP2C9 inhibition	-	0.9256	92.56%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.9606	96.06%
CYP1A2 inhibition	-	0.9274	92.74%
CYP2C8 inhibition	-	0.8640	86.40%
CYP inhibitory promiscuity	-	0.9959	99.59%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9119	91.19%
Carcinogenicity (trinary)	Non-required	0.6515	65.15%
Eye corrosion	-	0.9702	97.02%
Eye irritation	-	0.8393	83.93%
Skin irritation	-	0.6261	62.61%
Skin corrosion	-	0.8065	80.65%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7662	76.62%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8037	80.37%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6741	67.41%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	+	0.7309	73.09%
Androgen receptor binding	+	0.6693	66.93%
Thyroid receptor binding	-	0.5681	56.81%
Glucocorticoid receptor binding	-	0.6000	60.00%
Aromatase binding	-	0.6632	66.32%
PPAR gamma	-	0.4858	48.58%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8892	88.92%

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	96.69%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.55%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.53%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.83%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.68%	99.23%
CHEMBL325	Q13547	Histone deacetylase 1	81.64%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	81.30%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.45%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73172460
• LOTUS: LTS0048453
• wikiData: Q104200087