Xanthone V2A

Details

• Internal ID: 3a572bcb-4d77-421a-b4a9-43265b8f6990
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
• IUPAC Name: 1,3,5,6-tetrahydroxy-7-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
• InChI: InChI=1S/C24H26O7/c1-11(2)6-8-13-18(25)14(9-7-12(3)4)23-17(19(13)26)20(27)15-10-16(30-5)21(28)22(29)24(15)31-23/h6-7,10,25-26,28-29H,8-9H2,1-5H3
• InChI Key: AKDVTCRYUOWSCO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₇
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• CHEMBL2087610

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	-	0.6123	61.23%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5531	55.31%
OATP2B1 inhibitior	-	0.5540	55.40%
OATP1B1 inhibitior	+	0.8671	86.71%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8070	80.70%
P-glycoprotein inhibitior	+	0.6010	60.10%
P-glycoprotein substrate	-	0.6538	65.38%
CYP3A4 substrate	+	0.5372	53.72%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.8363	83.63%
CYP2C9 inhibition	+	0.5745	57.45%
CYP2C19 inhibition	+	0.7599	75.99%
CYP2D6 inhibition	-	0.5266	52.66%
CYP1A2 inhibition	+	0.7828	78.28%
CYP2C8 inhibition	-	0.6052	60.52%
CYP inhibitory promiscuity	+	0.7217	72.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7542	75.42%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.6382	63.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.5456	54.56%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.7824	78.24%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7032	70.32%
Acute Oral Toxicity (c)	III	0.6212	62.12%
Estrogen receptor binding	+	0.9029	90.29%
Androgen receptor binding	+	0.6589	65.89%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	+	0.8347	83.47%
Aromatase binding	+	0.7652	76.52%
PPAR gamma	+	0.8656	86.56%
Honey bee toxicity	-	0.7469	74.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9917	99.17%

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	99.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.05%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.02%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.65%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.60%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.45%	96.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.16%	98.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.94%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.13%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.02%	86.92%

Plants that contains it

• Cistanche salsa
• Garcinia oblongifolia
• Piper wightii
• Trifolium resupinatum

Cross-Links

• PubChem: 70695342
• NPASS: NPC230028