(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate

Details

• Internal ID: fb80f981-67f1-4bb2-921e-a09313595395
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
• InChI: InChI=1S/C19H22O7/c1-10-5-6-15(22)11(2)8-17(25-13(4)21)18-14(9-24-12(3)20)19(23)26-16(18)7-10/h7,16-17H,2,5-6,8-9H2,1,3-4H3
• InChI Key: TXDXTWAWXLMXOQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5563	55.63%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.8977	89.77%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6920	69.20%
P-glycoprotein inhibitior	+	0.5731	57.31%
P-glycoprotein substrate	-	0.7596	75.96%
CYP3A4 substrate	+	0.6064	60.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9004	90.04%
CYP3A4 inhibition	-	0.5606	56.06%
CYP2C9 inhibition	-	0.7887	78.87%
CYP2C19 inhibition	-	0.7767	77.67%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	+	0.6542	65.42%
CYP2C8 inhibition	-	0.5865	58.65%
CYP inhibitory promiscuity	-	0.8530	85.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.7483	74.83%
Skin irritation	-	0.5109	51.09%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5545	55.45%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6680	66.80%
skin sensitisation	-	0.8484	84.84%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.8075	80.75%
Acute Oral Toxicity (c)	III	0.6311	63.11%
Estrogen receptor binding	+	0.5902	59.02%
Androgen receptor binding	+	0.5578	55.78%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7143	71.43%
Aromatase binding	-	0.6975	69.75%
PPAR gamma	+	0.7344	73.44%
Honey bee toxicity	-	0.7369	73.69%
Biodegradation	-	0.8000	80.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.83%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.78%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.94%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162968314
• LOTUS: LTS0063683
• wikiData: Q105266411