(4-Acetyloxy-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate

Details

• Internal ID: 87ca48bd-2904-4dcf-8fb4-ea8db0bea840
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4-acetyloxy-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
• InChI: InChI=1S/C19H22O7/c1-10-7-16(25-13(4)21)18-11(2)19(23)26-17(18)8-14(5-6-15(10)22)9-24-12(3)20/h8,16-18H,1-2,5-7,9H2,3-4H3
• InChI Key: CXIJALUDXZYMQO-UHFFFAOYSA-N
• Popularity: 0 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: 1.10
• Atomic LogP (AlogP): 1.81
• 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	+	0.9896	98.96%
Caco-2	-	0.6467	64.67%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7352	73.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5387	53.87%
P-glycoprotein inhibitior	-	0.5277	52.77%
P-glycoprotein substrate	-	0.7576	75.76%
CYP3A4 substrate	+	0.5974	59.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.7046	70.46%
CYP2C9 inhibition	-	0.8456	84.56%
CYP2C19 inhibition	-	0.7818	78.18%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	+	0.6111	61.11%
CYP2C8 inhibition	-	0.6479	64.79%
CYP inhibitory promiscuity	-	0.7742	77.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7240	72.40%
Eye corrosion	-	0.9410	94.10%
Eye irritation	-	0.6213	62.13%
Skin irritation	-	0.5757	57.57%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5972	59.72%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5466	54.66%
skin sensitisation	-	0.7744	77.44%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7165	71.65%
Acute Oral Toxicity (c)	III	0.6219	62.19%
Estrogen receptor binding	+	0.6754	67.54%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.7017	70.17%
Glucocorticoid receptor binding	+	0.6882	68.82%
Aromatase binding	-	0.6927	69.27%
PPAR gamma	+	0.5911	59.11%
Honey bee toxicity	-	0.7268	72.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	96.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.20%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.63%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.50%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.50%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.97%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	80.03%	97.79%

Plants that contains it

• Cyanthillium cinereum

Cross-Links

• PubChem: 162925860
• LOTUS: LTS0046665
• wikiData: Q104971871