7-(Furan-3-yl)-2-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,12-diene-5,15-dione

Details

• Internal ID: 16859197-6fc4-49a2-9bd8-7203c09a2b0d
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 7-(furan-3-yl)-2-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,12-diene-5,15-dione
• InChI: InChI=1S/C20H20O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)13(19)7-16(21)20-10-25-17(22)12(20)3-2-4-15(19)20/h2-3,5-7,9,12,14-16,21H,4,8,10H2,1H3
• InChI Key: NYEJHAGTUYDMIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.31
• 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	+	0.9944	99.44%
Caco-2	-	0.6799	67.99%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8711	87.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7887	78.87%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7864	78.64%
BSEP inhibitior	+	0.5508	55.08%
P-glycoprotein inhibitior	-	0.7020	70.20%
P-glycoprotein substrate	-	0.5184	51.84%
CYP3A4 substrate	+	0.6538	65.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8795	87.95%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.7276	72.76%
CYP2C19 inhibition	-	0.8007	80.07%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.7669	76.69%
CYP2C8 inhibition	-	0.5675	56.75%
CYP inhibitory promiscuity	-	0.8624	86.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5122	51.22%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9716	97.16%
Skin irritation	-	0.6688	66.88%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8238	82.38%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.8613	86.13%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.8519	85.19%
Acute Oral Toxicity (c)	I	0.4888	48.88%
Estrogen receptor binding	+	0.8163	81.63%
Androgen receptor binding	+	0.6455	64.55%
Thyroid receptor binding	-	0.5709	57.09%
Glucocorticoid receptor binding	+	0.6166	61.66%
Aromatase binding	+	0.7046	70.46%
PPAR gamma	+	0.5648	56.48%
Honey bee toxicity	-	0.8254	82.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9955	99.55%

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	98.45%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.60%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.00%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.55%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.25%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.01%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.75%	97.14%

Plants that contains it

• Salvia leptostachys

Cross-Links

• PubChem: 162900203
• LOTUS: LTS0030549
• wikiData: Q105187465