7-(Furan-3-yl)-3-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione

Details

• Internal ID: 972425a3-0591-4120-b021-5753d7826212
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 7-(furan-3-yl)-3-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
• InChI: InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)16(19)13(21)7-20-10-25-17(22)12(20)3-2-4-15(19)20/h3,5-6,9,13-16,21H,2,4,7-8,10H2,1H3
• InChI Key: HCFZFECEGOZSEN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₆
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14163842 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.6106	61.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8776	87.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8319	83.19%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5701	57.01%
P-glycoprotein inhibitior	-	0.6986	69.86%
P-glycoprotein substrate	-	0.6107	61.07%
CYP3A4 substrate	+	0.6580	65.80%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.6430	64.30%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8822	88.22%
CYP2D6 inhibition	-	0.8968	89.68%
CYP1A2 inhibition	-	0.7397	73.97%
CYP2C8 inhibition	+	0.4512	45.12%
CYP inhibitory promiscuity	-	0.9203	92.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4230	42.30%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9652	96.52%
Skin irritation	-	0.5855	58.55%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8035	80.35%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6712	67.12%
skin sensitisation	-	0.8863	88.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7297	72.97%
Acute Oral Toxicity (c)	I	0.4454	44.54%
Estrogen receptor binding	+	0.8866	88.66%
Androgen receptor binding	+	0.6521	65.21%
Thyroid receptor binding	-	0.6148	61.48%
Glucocorticoid receptor binding	+	0.7825	78.25%
Aromatase binding	+	0.6646	66.46%
PPAR gamma	+	0.6119	61.19%
Honey bee toxicity	-	0.8625	86.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	96.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.62%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.49%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.51%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.83%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.92%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.38%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.28%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.96%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162880874
• LOTUS: LTS0019995
• wikiData: Q105025675