Onjixanthone I

Details

• Internal ID: 352b8be9-0a05-4a8b-abdd-d7867a3f9e72
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 7-hydroxy-1,2,3-trimethoxyxanthen-9-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
• InChI: InChI=1S/C16H14O6/c1-19-12-7-11-13(16(21-3)15(12)20-2)14(18)9-6-8(17)4-5-10(9)22-11/h4-7,17H,1-3H3
• InChI Key: PLTRADDVONOEAX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• AKOS040763032
• 136083-92-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.8128	81.28%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	0.7234	72.34%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9884	98.84%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8366	83.66%
P-glycoprotein inhibitior	-	0.4436	44.36%
P-glycoprotein substrate	-	0.6248	62.48%
CYP3A4 substrate	+	0.5231	52.31%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.6511	65.11%
CYP2C9 inhibition	-	0.9806	98.06%
CYP2C19 inhibition	-	0.6277	62.77%
CYP2D6 inhibition	-	0.8588	85.88%
CYP1A2 inhibition	+	0.9585	95.85%
CYP2C8 inhibition	+	0.6162	61.62%
CYP inhibitory promiscuity	-	0.5523	55.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6004	60.04%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.7866	78.66%
Skin irritation	-	0.6803	68.03%
Skin corrosion	-	0.9860	98.60%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5099	50.99%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5428	54.28%
skin sensitisation	-	0.9331	93.31%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8425	84.25%
Acute Oral Toxicity (c)	II	0.5755	57.55%
Estrogen receptor binding	+	0.7149	71.49%
Androgen receptor binding	+	0.7878	78.78%
Thyroid receptor binding	+	0.5864	58.64%
Glucocorticoid receptor binding	+	0.7753	77.53%
Aromatase binding	+	0.7601	76.01%
PPAR gamma	+	0.7157	71.57%
Honey bee toxicity	-	0.8739	87.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.8585	85.85%

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	96.48%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.51%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.85%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.60%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.03%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.45%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.86%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.31%	89.62%

Plants that contains it

• Carthamus tinctorius
• Forsythia suspensa
• Polygala tenuifolia

Cross-Links

• PubChem: 5320290
• NPASS: NPC246094
• LOTUS: LTS0259719
• wikiData: Q105211228