Alloathyriol

Details

• Internal ID: 54bce7ec-bc19-4a83-835c-4e2ce5cf3e5e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,6-trihydroxy-7-methoxyxanthen-9-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O
• InChI: InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3
• InChI Key: CLZONBOPXUGYNY-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₆
• Molecular Weight: 274.22 g/mol
• Exact Mass: 274.04773803 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 1,3,6-trihydroxy-7-methoxyxanthone
• 1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one
• CHEMBL482243
• CHEBI:174595
• DTXSID301318041
• 67370-97-2
• 1,3,6-TRIHYDROXY-7-METHOXYXANTHEN-9-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9378	93.78%
Caco-2	+	0.7897	78.97%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5512	55.12%
OATP2B1 inhibitior	-	0.6881	68.81%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8218	82.18%
P-glycoprotein inhibitior	-	0.8090	80.90%
P-glycoprotein substrate	-	0.7929	79.29%
CYP3A4 substrate	+	0.5192	51.92%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.6321	63.21%
CYP2C9 inhibition	-	0.6549	65.49%
CYP2C19 inhibition	+	0.6923	69.23%
CYP2D6 inhibition	-	0.6476	64.76%
CYP1A2 inhibition	+	0.9724	97.24%
CYP2C8 inhibition	+	0.5585	55.85%
CYP inhibitory promiscuity	+	0.7640	76.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6276	62.76%
Eye corrosion	-	0.9630	96.30%
Eye irritation	+	0.9356	93.56%
Skin irritation	-	0.5358	53.58%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6580	65.80%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8858	88.58%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7097	70.97%
Acute Oral Toxicity (c)	III	0.7996	79.96%
Estrogen receptor binding	+	0.9061	90.61%
Androgen receptor binding	+	0.6870	68.70%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.9594	95.94%
Aromatase binding	+	0.7957	79.57%
PPAR gamma	+	0.8103	81.03%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.7882	78.82%

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	96.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.48%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.27%	94.00%
CHEMBL3194	P02766	Transthyretin	90.30%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.71%	93.99%
CHEMBL2581	P07339	Cathepsin D	88.78%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.00%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.97%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.35%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.03%	93.65%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.70%	96.12%

Plants that contains it

• Agasthiyamalaia pauciflora
• Garcinia dulcis
• Garcinia livingstonei
• Garcinia xanthochymus
• Hypericum beanii
• Polygala tenuifolia

Cross-Links

• PubChem: 44575387
• NPASS: NPC101996
• LOTUS: LTS0237359
• wikiData: Q104964191