Allanxanthone C

Details

• Internal ID: ade13b45-88ca-48de-8618-8dd193a6ae2e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 3,6,8-trihydroxy-1,1,7-tris(3-methylbut-2-enyl)xanthene-2,9-dione
• InChI: InChI=1S/C28H32O6/c1-15(2)7-8-18-19(29)13-21-23(25(18)31)26(32)24-22(34-21)14-20(30)27(33)28(24,11-9-16(3)4)12-10-17(5)6/h7,9-10,13-14,29-31H,8,11-12H2,1-6H3
• InChI Key: QEJCXVUCARKGSY-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₆
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.21988874 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• 3-hydroxyapetalinone C
• 3,6,8-trihydroxy-1,1,7-tris(3-methylbut-2-en-1-yl)-1H-xanthene-2,9-dione
• SCHEMBL12241931
• CHEBI:65387
• Q27133832

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9665	96.65%
Caco-2	-	0.6819	68.19%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5436	54.36%
OATP2B1 inhibitior	-	0.5624	56.24%
OATP1B1 inhibitior	+	0.8741	87.41%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8245	82.45%
P-glycoprotein inhibitior	+	0.6240	62.40%
P-glycoprotein substrate	-	0.6472	64.72%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.8385	83.85%
CYP2C9 inhibition	+	0.8481	84.81%
CYP2C19 inhibition	+	0.7253	72.53%
CYP2D6 inhibition	-	0.6839	68.39%
CYP1A2 inhibition	+	0.7769	77.69%
CYP2C8 inhibition	-	0.5671	56.71%
CYP inhibitory promiscuity	+	0.7603	76.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6984	69.84%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.6366	63.66%
Skin irritation	-	0.6990	69.90%
Skin corrosion	-	0.8986	89.86%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7544	75.44%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5770	57.70%
skin sensitisation	-	0.7118	71.18%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7311	73.11%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	+	0.8475	84.75%
Androgen receptor binding	+	0.6700	67.00%
Thyroid receptor binding	+	0.5383	53.83%
Glucocorticoid receptor binding	+	0.7522	75.22%
Aromatase binding	+	0.6819	68.19%
PPAR gamma	+	0.8317	83.17%
Honey bee toxicity	-	0.8024	80.24%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	99.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.50%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.27%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.19%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.91%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.11%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.00%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.31%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.11%	91.38%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.75%	83.10%
CHEMBL1937	Q92769	Histone deacetylase 2	81.26%	94.75%

Plants that contains it

• Garcinia xipshuanbannaensis

Cross-Links

• PubChem: 135513034
• LOTUS: LTS0231133
• wikiData: Q27133832