Angustin B

Details

• Internal ID: 06813e27-bafd-40d4-b044-d8c8d4791c33
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one
• InChI: InChI=1S/C17H16O7/c1-20-9-6-5-8(18)12-14(19)13-10(24-15(9)12)7-11(21-2)16(22-3)17(13)23-4/h5-7,18H,1-4H3
• InChI Key: INPVBAKWKVYAES-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 1415795-51-5
• 8-Hydroxy-1,2,3,5-tetramethoxyxanthen-9-one
• 9H-Xanthen-9-one, 8-hydroxy-1,2,3,5-tetramethoxy-
• DTXSID601232488
• AKOS032961911
• 8-hydroxy-1,2,3,5-tetramethoxyxanthone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.8323	83.23%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9884	98.84%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6524	65.24%
P-glycoprotein inhibitior	+	0.6198	61.98%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	-	0.5199	51.99%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.6511	65.11%
CYP2C9 inhibition	-	0.9806	98.06%
CYP2C19 inhibition	-	0.6277	62.77%
CYP2D6 inhibition	-	0.8588	85.88%
CYP1A2 inhibition	+	0.9585	95.85%
CYP2C8 inhibition	+	0.5394	53.94%
CYP inhibitory promiscuity	-	0.5523	55.23%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6004	60.04%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.7836	78.36%
Skin irritation	-	0.6803	68.03%
Skin corrosion	-	0.9860	98.60%
Ames mutagenesis	+	0.7436	74.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5727	57.27%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5803	58.03%
skin sensitisation	-	0.9331	93.31%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6891	68.91%
Acute Oral Toxicity (c)	II	0.5755	57.55%
Estrogen receptor binding	+	0.8643	86.43%
Androgen receptor binding	+	0.7924	79.24%
Thyroid receptor binding	+	0.7318	73.18%
Glucocorticoid receptor binding	+	0.7509	75.09%
Aromatase binding	+	0.7638	76.38%
PPAR gamma	+	0.8124	81.24%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.8585	85.85%

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	96.89%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.83%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.74%	86.33%
CHEMBL3194	P02766	Transthyretin	88.26%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.32%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	86.36%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.75%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.39%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.13%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.46%	98.11%

Plants that contains it

• Swertia angustifolia

Cross-Links

• PubChem: 124545262
• LOTUS: LTS0145919
• wikiData: Q105116338