[(1S,7S,8E)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-7-yl] acetate

Details

• Internal ID: d48b0a62-2bce-47cd-a37a-486fbebdd74a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: [(1S,7S,8E)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-7-yl] acetate
• InChI: InChI=1S/C17H18O5/c1-9-5-4-6-12-7-13(22-17(12)19)14-10(2)8-20-16(14)15(9)21-11(3)18/h5,7-8,13,15H,4,6H2,1-3H3/b9-5+/t13-,15-/m0/s1
• InChI Key: QLCCQRBUPHVRDT-ZPZWRKOSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.8689	86.89%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6974	69.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9108	91.08%
OATP1B3 inhibitior	+	0.8949	89.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4722	47.22%
P-glycoprotein inhibitior	-	0.5841	58.41%
P-glycoprotein substrate	-	0.8101	81.01%
CYP3A4 substrate	+	0.6045	60.45%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.8024	80.24%
CYP2C9 inhibition	-	0.6961	69.61%
CYP2C19 inhibition	-	0.5799	57.99%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	+	0.8289	82.89%
CYP2C8 inhibition	-	0.6547	65.47%
CYP inhibitory promiscuity	-	0.6190	61.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.4279	42.79%
Eye corrosion	-	0.9582	95.82%
Eye irritation	-	0.9466	94.66%
Skin irritation	-	0.6697	66.97%
Skin corrosion	-	0.9127	91.27%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3732	37.32%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7275	72.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5281	52.81%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6913	69.13%
Acute Oral Toxicity (c)	III	0.4573	45.73%
Estrogen receptor binding	+	0.5440	54.40%
Androgen receptor binding	+	0.6227	62.27%
Thyroid receptor binding	-	0.6514	65.14%
Glucocorticoid receptor binding	-	0.4805	48.05%
Aromatase binding	-	0.6436	64.36%
PPAR gamma	+	0.5826	58.26%
Honey bee toxicity	-	0.8591	85.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6551	65.51%
Fish aquatic toxicity	+	0.9776	97.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.03%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.79%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.26%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.21%	97.09%

Plants that contains it

• Neolitsea aciculata

Cross-Links

• PubChem: 163003383
• LOTUS: LTS0071862
• wikiData: Q105223482