Munsericin

Details

• Internal ID: ca46ed79-51dd-4d53-80ff-5ca77aadfea2
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retrochalcones
• IUPAC Name: (E)-3-(2,4-dihydroxyphenyl)-1-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2)C(=O)C=CC3=C(C=C(C=C3)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2)C(=O)/C=C/C3=C(C=C(C=C3)O)O)C
• InChI: InChI=1S/C20H18O4/c1-20(2)10-9-15-11-14(5-8-19(15)24-20)17(22)7-4-13-3-6-16(21)12-18(13)23/h3-12,21,23H,1-2H3/b7-4+
• InChI Key: CKEDEFCTCYZPGM-QPJJXVBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• LMPK12120429

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.6937	69.37%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7226	72.26%
OATP2B1 inhibitior	-	0.5770	57.70%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9739	97.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6986	69.86%
P-glycoprotein inhibitior	-	0.6547	65.47%
P-glycoprotein substrate	-	0.6020	60.20%
CYP3A4 substrate	+	0.5931	59.31%
CYP2C9 substrate	-	0.5868	58.68%
CYP2D6 substrate	-	0.7974	79.74%
CYP3A4 inhibition	+	0.7475	74.75%
CYP2C9 inhibition	+	0.7938	79.38%
CYP2C19 inhibition	+	0.6917	69.17%
CYP2D6 inhibition	-	0.7952	79.52%
CYP1A2 inhibition	+	0.9063	90.63%
CYP2C8 inhibition	+	0.8565	85.65%
CYP inhibitory promiscuity	+	0.7735	77.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6178	61.78%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.6826	68.26%
Skin irritation	-	0.6535	65.35%
Skin corrosion	-	0.8928	89.28%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5473	54.73%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6943	69.43%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5384	53.84%
Acute Oral Toxicity (c)	III	0.7154	71.54%
Estrogen receptor binding	+	0.9434	94.34%
Androgen receptor binding	+	0.7405	74.05%
Thyroid receptor binding	+	0.6610	66.10%
Glucocorticoid receptor binding	+	0.8156	81.56%
Aromatase binding	+	0.8046	80.46%
PPAR gamma	+	0.8317	83.17%
Honey bee toxicity	-	0.9142	91.42%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9777	97.77%

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	98.68%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.04%	90.00%
CHEMBL3194	P02766	Transthyretin	94.39%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.82%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.44%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.69%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.84%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.38%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.03%	89.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.81%	93.10%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.97%	80.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.79%	85.49%

Plants that contains it

• Mundulea sericea

Cross-Links

• PubChem: 10403843
• LOTUS: LTS0052277
• wikiData: Q76415596