Phaeolschidin D

Details

• Internal ID: f4f61f03-e4d7-49f6-98df-a0b746877493
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: methyl 4,4-bis[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]butanoate
• InChI: InChI=1S/C31H26O12/c1-41-27(38)11-8-20(28-25(36)14-18(42-30(28)39)6-2-16-4-9-21(32)23(34)12-16)29-26(37)15-19(43-31(29)40)7-3-17-5-10-22(33)24(35)13-17/h2-7,9-10,12-15,20,32-37H,8,11H2,1H3/b6-2+,7-3+
• InChI Key: NSYGZAYOTRQSPG-YPCIICBESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₆O₁₂
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.14242626 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

• CHEMBL2408936

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5633	56.33%
Caco-2	-	0.8728	87.28%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8117	81.17%
OATP2B1 inhibitior	-	0.5665	56.65%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9577	95.77%
P-glycoprotein inhibitior	+	0.8063	80.63%
P-glycoprotein substrate	-	0.8099	80.99%
CYP3A4 substrate	+	0.5224	52.24%
CYP2C9 substrate	+	0.8114	81.14%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.6962	69.62%
CYP2C19 inhibition	-	0.6556	65.56%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.7277	72.77%
CYP2C8 inhibition	-	0.5910	59.10%
CYP inhibitory promiscuity	-	0.7922	79.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.7374	73.74%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7897	78.97%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5322	53.22%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8131	81.31%
Acute Oral Toxicity (c)	III	0.5666	56.66%
Estrogen receptor binding	+	0.8331	83.31%
Androgen receptor binding	+	0.8942	89.42%
Thyroid receptor binding	-	0.5179	51.79%
Glucocorticoid receptor binding	+	0.6476	64.76%
Aromatase binding	-	0.5242	52.42%
PPAR gamma	+	0.6457	64.57%
Honey bee toxicity	-	0.8866	88.66%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5724	57.24%
Fish aquatic toxicity	+	0.9467	94.67%

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	99.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.02%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.60%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.48%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	94.45%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.35%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.64%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.53%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.49%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.89%	99.15%
CHEMBL3194	P02766	Transthyretin	84.80%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72192262
• LOTUS: LTS0007537
• wikiData: Q77512001