Cudratricusxanthone M

Details

• Internal ID: a7d98291-bcc5-4aa5-ab8b-d23ed2769fef
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 2,3,6,8-tetrahydroxy-1-(3-hydroxy-3-methylbutyl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one
• InChI: InChI=1S/C23H26O7/c1-6-22(2,3)18-13(25)9-12(24)17-20(28)16-11(7-8-23(4,5)29)19(27)14(26)10-15(16)30-21(17)18/h6,9-10,24-27,29H,1,7-8H2,2-5H3
• InChI Key: PMIYVWQFMYYOCU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₇
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.16785316 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• RefChem:128751
• 2,3,6,8-tetrahydroxy-1-(3-hydroxy-3-methylbutyl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one
• 947395-52-0
• CHEMBL397206
• BDBM50217269
• 1,3,6,7-tetrahydroxy-4-(1,1-dimethylallyl)-8-(3-hydroxy-3-methylbutyl)xanthone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9340	93.40%
Caco-2	-	0.5937	59.37%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5696	56.96%
OATP2B1 inhibitior	+	0.5830	58.30%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6195	61.95%
P-glycoprotein inhibitior	-	0.6527	65.27%
P-glycoprotein substrate	-	0.6564	65.64%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.8493	84.93%
CYP3A4 inhibition	+	0.5246	52.46%
CYP2C9 inhibition	-	0.8195	81.95%
CYP2C19 inhibition	-	0.7641	76.41%
CYP2D6 inhibition	-	0.8444	84.44%
CYP1A2 inhibition	+	0.5190	51.90%
CYP2C8 inhibition	+	0.5182	51.82%
CYP inhibitory promiscuity	-	0.8357	83.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6896	68.96%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.5131	51.31%
Skin irritation	-	0.6868	68.68%
Skin corrosion	-	0.8627	86.27%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4857	48.57%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7577	75.77%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8867	88.67%
Acute Oral Toxicity (c)	III	0.6268	62.68%
Estrogen receptor binding	+	0.8536	85.36%
Androgen receptor binding	+	0.7347	73.47%
Thyroid receptor binding	+	0.5995	59.95%
Glucocorticoid receptor binding	+	0.8315	83.15%
Aromatase binding	+	0.7487	74.87%
PPAR gamma	+	0.8591	85.91%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	99.13%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.42%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	94.42%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.54%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.58%	83.57%
CHEMBL3194	P02766	Transthyretin	85.38%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.34%	80.78%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.59%	97.25%

Plants that contains it

• Maclura tricuspidata

Cross-Links

• PubChem: 16757394
• NPASS: NPC80375
• LOTUS: LTS0104347
• wikiData: Q105211513