Rhuschalcone Iv

Details

• Internal ID: 7e3b649d-23c0-49df-af56-33c4375f810a
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-1-[2-hydroxy-4-[4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• InChI: InChI=1S/C31H24O8/c1-38-30-18-29(37)25(27(35)15-7-20-4-10-22(33)11-5-20)17-31(30)39-23-12-13-24(28(36)16-23)26(34)14-6-19-2-8-21(32)9-3-19/h2-18,32-33,36-37H,1H3/b14-6+,15-7+
• InChI Key: AUWRGBKFYMBVIY-MKFXEVHTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₄O₈
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.14711772 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

• NSC720814
• CHEMBL511428
• NSC-720814

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.7896	78.96%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8115	81.15%
OATP2B1 inhibitior	-	0.5673	56.73%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9364	93.64%
P-glycoprotein inhibitior	+	0.7876	78.76%
P-glycoprotein substrate	-	0.8854	88.54%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.8113	81.13%
CYP2C9 inhibition	+	0.7128	71.28%
CYP2C19 inhibition	+	0.6595	65.95%
CYP2D6 inhibition	-	0.8118	81.18%
CYP1A2 inhibition	+	0.8866	88.66%
CYP2C8 inhibition	+	0.8525	85.25%
CYP inhibitory promiscuity	+	0.5298	52.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7499	74.99%
Carcinogenicity (trinary)	Non-required	0.5921	59.21%
Eye corrosion	-	0.9648	96.48%
Eye irritation	-	0.7123	71.23%
Skin irritation	-	0.6019	60.19%
Skin corrosion	-	0.8718	87.18%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5096	50.96%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.7717	77.17%
skin sensitisation	-	0.8177	81.77%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5436	54.36%
Acute Oral Toxicity (c)	III	0.5988	59.88%
Estrogen receptor binding	+	0.8026	80.26%
Androgen receptor binding	+	0.9011	90.11%
Thyroid receptor binding	+	0.6420	64.20%
Glucocorticoid receptor binding	+	0.8354	83.54%
Aromatase binding	+	0.5600	56.00%
PPAR gamma	+	0.7995	79.95%
Honey bee toxicity	-	0.8377	83.77%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	96.29%	91.11%
CHEMBL3194	P02766	Transthyretin	96.20%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.74%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.44%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.28%	99.17%
CHEMBL2535	P11166	Glucose transporter	92.18%	98.75%
CHEMBL4208	P20618	Proteasome component C5	91.35%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.60%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.17%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.52%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.93%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.45%	93.99%

Plants that contains it

• Searsia laevigata

Cross-Links

• PubChem: 5472699
• LOTUS: LTS0029866
• wikiData: Q104919213