Aquilarixanthone

Details

• Internal ID: 7c3177c9-14c6-473e-858f-3db441d9ae39
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,4,6,7-pentahydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]xanthen-9-one
• SMILES (Canonical): C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H16O11/c19-5-1-4-8(2-6(5)20)29-18-9(11(4)22)13(24)10(14(25)16(18)27)17-15(26)12(23)7(21)3-28-17/h1-2,7,12,15,17,19-21,23-27H,3H2/t7-,12+,15-,17+/m1/s1
• InChI Key: VQACMSAVDRALKZ-DVXDRPHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₁₁
• Molecular Weight: 408.30 g/mol
• Exact Mass: 408.06926132 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8175	81.75%
Caco-2	-	0.9278	92.78%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5639	56.39%
OATP2B1 inhibitior	+	0.5902	59.02%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7955	79.55%
P-glycoprotein inhibitior	-	0.8321	83.21%
P-glycoprotein substrate	-	0.6624	66.24%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	-	0.6345	63.45%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.7984	79.84%
CYP2C9 inhibition	-	0.9311	93.11%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.8950	89.50%
CYP1A2 inhibition	-	0.8164	81.64%
CYP2C8 inhibition	-	0.7670	76.70%
CYP inhibitory promiscuity	-	0.9154	91.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6718	67.18%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.5973	59.73%
Skin irritation	-	0.7233	72.33%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6822	68.22%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	-	0.6717	67.17%
skin sensitisation	-	0.8553	85.53%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9647	96.47%
Acute Oral Toxicity (c)	III	0.3834	38.34%
Estrogen receptor binding	+	0.7093	70.93%
Androgen receptor binding	+	0.7020	70.20%
Thyroid receptor binding	-	0.5491	54.91%
Glucocorticoid receptor binding	+	0.7750	77.50%
Aromatase binding	+	0.5540	55.40%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.7267	72.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7341	73.41%

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	99.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.96%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.92%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.70%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.60%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.83%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.66%	93.99%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.36%	83.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.42%	100.00%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 51034839
• NPASS: NPC292330
• LOTUS: LTS0073804
• wikiData: Q105291136