Funiculosone

Details

• Internal ID: f17708c8-9415-4e61-a58b-b2edac405c02
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (4S,4aS,9aS)-4,8,9a-trihydroxy-3,4a-dimethyl-4H-xanthene-1,9-dione
• InChI: InChI=1S/C15H14O6/c1-7-6-10(17)15(20)13(19)11-8(16)4-3-5-9(11)21-14(15,2)12(7)18/h3-6,12,16,18,20H,1-2H3/t12-,14-,15-/m0/s1
• InChI Key: QXGNOHGXMKXDES-QEJZJMRPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9674	96.74%
Caco-2	-	0.6662	66.62%
Blood Brain Barrier	-	0.7629	76.29%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6054	60.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9744	97.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8271	82.71%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.7832	78.32%
CYP3A4 substrate	+	0.6031	60.31%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.5893	58.93%
CYP2C9 inhibition	+	0.7691	76.91%
CYP2C19 inhibition	+	0.5382	53.82%
CYP2D6 inhibition	-	0.8231	82.31%
CYP1A2 inhibition	+	0.6953	69.53%
CYP2C8 inhibition	-	0.6626	66.26%
CYP inhibitory promiscuity	+	0.7548	75.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9818	98.18%
Carcinogenicity (trinary)	Non-required	0.5740	57.40%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8672	86.72%
Skin irritation	-	0.5312	53.12%
Skin corrosion	-	0.8643	86.43%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8153	81.53%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.5969	59.69%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6609	66.09%
Acute Oral Toxicity (c)	III	0.5544	55.44%
Estrogen receptor binding	+	0.7554	75.54%
Androgen receptor binding	+	0.7422	74.22%
Thyroid receptor binding	-	0.6029	60.29%
Glucocorticoid receptor binding	+	0.7856	78.56%
Aromatase binding	+	0.6534	65.34%
PPAR gamma	-	0.5579	55.79%
Honey bee toxicity	-	0.9153	91.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9553	95.53%

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	97.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.68%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.45%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.62%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.58%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.80%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.40%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.25%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682363
• LOTUS: LTS0065568
• wikiData: Q105229594