Phaeolschidin B

Details

• Internal ID: de4fdde8-f7d8-4a14-b048-352775154fda
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[1-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-3-methylbutyl]-4-hydroxypyran-2-one
• InChI: InChI=1S/C31H28O10/c1-16(2)11-21(28-26(36)14-19(40-30(28)38)7-3-17-5-9-22(32)24(34)12-17)29-27(37)15-20(41-31(29)39)8-4-18-6-10-23(33)25(35)13-18/h3-10,12-16,21,32-37H,11H2,1-2H3/b7-3+,8-4+
• InChI Key: GPXLQXIQIYGNAJ-FCXRPNKRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₀
• Molecular Weight: 560.50 g/mol
• Exact Mass: 560.16824709 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

• CHEMBL2408934

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6425	64.25%
Caco-2	-	0.8568	85.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7922	79.22%
OATP2B1 inhibitior	+	0.5722	57.22%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7871	78.71%
P-glycoprotein inhibitior	+	0.7297	72.97%
P-glycoprotein substrate	-	0.8309	83.09%
CYP3A4 substrate	-	0.5554	55.54%
CYP2C9 substrate	+	0.6546	65.46%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.7589	75.89%
CYP2C9 inhibition	+	0.7441	74.41%
CYP2C19 inhibition	-	0.6969	69.69%
CYP2D6 inhibition	-	0.8156	81.56%
CYP1A2 inhibition	-	0.8559	85.59%
CYP2C8 inhibition	-	0.7320	73.20%
CYP inhibitory promiscuity	-	0.7719	77.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.6354	63.54%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8744	87.44%
Skin irritation	-	0.7602	76.02%
Skin corrosion	-	0.8754	87.54%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7645	76.45%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.7716	77.16%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6419	64.19%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8449	84.49%
Acute Oral Toxicity (c)	III	0.5436	54.36%
Estrogen receptor binding	+	0.7740	77.40%
Androgen receptor binding	+	0.8958	89.58%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	+	0.7445	74.45%
Aromatase binding	-	0.5128	51.28%
PPAR gamma	+	0.7286	72.86%
Honey bee toxicity	-	0.9113	91.13%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5576	55.76%
Fish aquatic toxicity	+	0.9946	99.46%

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	99.37%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.66%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.78%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.19%	90.71%
CHEMBL3194	P02766	Transthyretin	91.11%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.10%	99.15%
CHEMBL4208	P20618	Proteasome component C5	84.54%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.06%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	83.42%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.04%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.68%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72192260
• LOTUS: LTS0046921
• wikiData: Q77517979