Arthone B

Details

• Internal ID: 3ba4d297-524d-4520-be2b-25bc83711c6c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (2R)-2,8-dihydroxy-6-(hydroxymethyl)-1,2,3,4-tetrahydroxanthen-9-one
• InChI: InChI=1S/C14H14O5/c15-6-7-3-10(17)13-12(4-7)19-11-2-1-8(16)5-9(11)14(13)18/h3-4,8,15-17H,1-2,5-6H2/t8-/m1/s1
• InChI Key: FWLWIJFPSRGLGG-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9669	96.69%
Caco-2	-	0.6614	66.14%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8500	85.00%
OATP2B1 inhibitior	-	0.7037	70.37%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8792	87.92%
BSEP inhibitior	-	0.7704	77.04%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.8267	82.67%
CYP3A4 substrate	+	0.5245	52.45%
CYP2C9 substrate	-	0.5788	57.88%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.5809	58.09%
CYP2C9 inhibition	-	0.8067	80.67%
CYP2C19 inhibition	+	0.6405	64.05%
CYP2D6 inhibition	-	0.6528	65.28%
CYP1A2 inhibition	+	0.6678	66.78%
CYP2C8 inhibition	-	0.6541	65.41%
CYP inhibitory promiscuity	-	0.7998	79.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6901	69.01%
Eye corrosion	-	0.9907	99.07%
Eye irritation	+	0.8784	87.84%
Skin irritation	-	0.8010	80.10%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.8184	81.84%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8192	81.92%
Acute Oral Toxicity (c)	III	0.6362	63.62%
Estrogen receptor binding	+	0.5614	56.14%
Androgen receptor binding	+	0.7270	72.70%
Thyroid receptor binding	-	0.6858	68.58%
Glucocorticoid receptor binding	+	0.6344	63.44%
Aromatase binding	-	0.6417	64.17%
PPAR gamma	+	0.8975	89.75%
Honey bee toxicity	-	0.8885	88.85%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7564	75.64%

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	98.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.18%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.33%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.44%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	81.82%	95.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.44%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.21%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.13%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684177
• LOTUS: LTS0203776
• wikiData: Q105003387