7-(Furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,8]heptadeca-4(8),9,13-triene-5,15-dione

Details

• Internal ID: 56b10632-dca5-4c84-be24-9d554a01898c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,8]heptadeca-4(8),9,13-triene-5,15-dione
• InChI: InChI=1S/C20H18O5/c1-11-14-3-2-4-15-19(22)24-10-20(14,15)7-5-13-16(11)17(25-18(13)21)12-6-8-23-9-12/h4,6,8-9,17H,2-3,5,7,10H2,1H3
• InChI Key: ZDTSKNVEGNGEGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.55
• 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	+	0.9967	99.67%
Caco-2	+	0.5782	57.82%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7960	79.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8456	84.56%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7206	72.06%
P-glycoprotein inhibitior	-	0.5947	59.47%
P-glycoprotein substrate	-	0.7527	75.27%
CYP3A4 substrate	+	0.6032	60.32%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.8157	81.57%
CYP2C9 inhibition	-	0.7064	70.64%
CYP2C19 inhibition	-	0.7629	76.29%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.5278	52.78%
CYP2C8 inhibition	-	0.5750	57.50%
CYP inhibitory promiscuity	-	0.7815	78.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5371	53.71%
Eye corrosion	-	0.9548	95.48%
Eye irritation	-	0.9699	96.99%
Skin irritation	-	0.6726	67.26%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7305	73.05%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8092	80.92%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5299	52.99%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7924	79.24%
Acute Oral Toxicity (c)	III	0.4281	42.81%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.7483	74.83%
Thyroid receptor binding	-	0.6659	66.59%
Glucocorticoid receptor binding	+	0.7116	71.16%
Aromatase binding	+	0.5708	57.08%
PPAR gamma	+	0.7532	75.32%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5252	52.52%
Fish aquatic toxicity	+	0.9950	99.50%

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	95.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.59%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.18%	93.40%
CHEMBL221	P23219	Cyclooxygenase-1	84.74%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.44%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.18%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.19%	100.00%

Plants that contains it

• Salvia melissodora

Cross-Links

• PubChem: 162949144
• LOTUS: LTS0258029
• wikiData: Q105372724