Dalienxanthone C

Details

• Internal ID: a5d0ed51-e77d-4933-b3f2-a99f24c96679
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 4-hydroxy-5,8-dimethoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate
• InChI: InChI=1S/C21H22O10/c1-28-14-6-10(11(7-22)13(25)8-23)18(29-2)20-16(14)17(26)15-9(21(27)30-3)4-5-12(24)19(15)31-20/h4-6,11,13,22-25H,7-8H2,1-3H3
• InChI Key: KYFMITVQPZPXPE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₀
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12129689 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5715	57.15%
Caco-2	-	0.6316	63.16%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Nucleus	0.4676	46.76%
OATP2B1 inhibitior	-	0.7143	71.43%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6827	68.27%
P-glycoprotein inhibitior	-	0.4432	44.32%
P-glycoprotein substrate	-	0.5495	54.95%
CYP3A4 substrate	+	0.5828	58.28%
CYP2C9 substrate	-	0.8081	80.81%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	-	0.8645	86.45%
CYP2C9 inhibition	-	0.9440	94.40%
CYP2C19 inhibition	-	0.9141	91.41%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.7754	77.54%
CYP2C8 inhibition	+	0.5351	53.51%
CYP inhibitory promiscuity	-	0.9352	93.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7098	70.98%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8818	88.18%
Skin irritation	-	0.8565	85.65%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.5064	50.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5066	50.66%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	-	0.7215	72.15%
skin sensitisation	-	0.9117	91.17%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7204	72.04%
Acute Oral Toxicity (c)	III	0.6644	66.44%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.7227	72.27%
Thyroid receptor binding	-	0.5138	51.38%
Glucocorticoid receptor binding	+	0.7669	76.69%
Aromatase binding	+	0.6611	66.11%
PPAR gamma	+	0.5608	56.08%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8484	84.84%

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	98.81%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.44%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.86%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.00%	99.17%
CHEMBL2535	P11166	Glucose transporter	89.69%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.64%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.46%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.41%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.99%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122232869
• LOTUS: LTS0272145
• wikiData: Q75063650