11-Hydroxy-5h-furo[3,2-b]xanthen-5-one

Details

• Internal ID: b878d841-ce7b-441f-a0f7-b268ef1f99d6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 11-hydroxyfuro[3,2-b]xanthen-5-one
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=C4C(=C3)C=CO4)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=C4C(=C3)C=CO4)O
• InChI: InChI=1S/C15H8O4/c16-12-9-3-1-2-4-11(9)19-15-10(12)7-8-5-6-18-14(8)13(15)17/h1-7,17H
• InChI Key: WGGLLDDAGIXOMF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈O₄
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.04225873 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.5712	57.12%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6907	69.07%
OATP2B1 inhibitior	-	0.7205	72.05%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7985	79.85%
P-glycoprotein inhibitior	-	0.7314	73.14%
P-glycoprotein substrate	-	0.9161	91.61%
CYP3A4 substrate	-	0.5269	52.69%
CYP2C9 substrate	-	0.8238	82.38%
CYP2D6 substrate	-	0.8051	80.51%
CYP3A4 inhibition	+	0.7486	74.86%
CYP2C9 inhibition	-	0.6333	63.33%
CYP2C19 inhibition	+	0.5428	54.28%
CYP2D6 inhibition	-	0.5420	54.20%
CYP1A2 inhibition	+	0.9532	95.32%
CYP2C8 inhibition	-	0.6696	66.96%
CYP inhibitory promiscuity	-	0.6386	63.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Warning	0.4342	43.42%
Eye corrosion	-	0.9646	96.46%
Eye irritation	+	0.6451	64.51%
Skin irritation	+	0.6663	66.63%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8357	83.57%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7373	73.73%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6131	61.31%
Acute Oral Toxicity (c)	II	0.6049	60.49%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.8245	82.45%
Thyroid receptor binding	+	0.6136	61.36%
Glucocorticoid receptor binding	+	0.8948	89.48%
Aromatase binding	+	0.9083	90.83%
PPAR gamma	+	0.9280	92.80%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7816	78.16%

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	99.68%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.65%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.17%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.86%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.79%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	85.37%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.65%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.61%	86.33%

Plants that contains it

• Mammea acuminata

Cross-Links

• PubChem: 101696516
• LOTUS: LTS0242770
• wikiData: Q105304481