Cudratricusxanthone B

Details

• Internal ID: 184548d7-c353-418e-8d87-12a074fc0859
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 2,3,6,8-tetrahydroxy-1,5-bis(3-methylbut-2-enyl)xanthen-9-one
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-16(25)20-22(28)19-14(8-6-12(3)4)21(27)17(26)10-18(19)29-23(13)20/h5-6,9-10,24-27H,7-8H2,1-4H3
• InChI Key: DOOLVUDJANCINP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₆
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15728848 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 2,3,6,8-Tetrahydroxy-1,5-bis(3-methylbut-2-enyl)xanthen-9-one
• RefChem:128746

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9465	94.65%
Caco-2	-	0.5965	59.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5218	52.18%
OATP2B1 inhibitior	+	0.5796	57.96%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6027	60.27%
P-glycoprotein inhibitior	-	0.5218	52.18%
P-glycoprotein substrate	-	0.7983	79.83%
CYP3A4 substrate	-	0.5283	52.83%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.7973	79.73%
CYP2C9 inhibition	+	0.7988	79.88%
CYP2C19 inhibition	+	0.7334	73.34%
CYP2D6 inhibition	+	0.5063	50.63%
CYP1A2 inhibition	+	0.8535	85.35%
CYP2C8 inhibition	-	0.7680	76.80%
CYP inhibitory promiscuity	+	0.7829	78.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7043	70.43%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.5330	53.30%
Skin irritation	-	0.7006	70.06%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4727	47.27%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7155	71.55%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8129	81.29%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	+	0.9017	90.17%
Androgen receptor binding	+	0.7439	74.39%
Thyroid receptor binding	-	0.4942	49.42%
Glucocorticoid receptor binding	+	0.8775	87.75%
Aromatase binding	+	0.6444	64.44%
PPAR gamma	+	0.9352	93.52%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	99.56%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.57%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	95.02%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.01%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.71%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.96%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.96%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL3194	P02766	Transthyretin	83.27%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.05%	99.17%

Plants that contains it

• Maclura tricuspidata

Cross-Links

• PubChem: 25028799
• LOTUS: LTS0145118
• wikiData: Q104986114