Munchiwarin

Details

• Internal ID: c3b4b109-17cc-4f63-8c88-3fbc9ed767d3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3/b14-10+,27-26-
• InChI Key: HBTGYTAWTFVIRO-QKOOUZAASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₄
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.26135963 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
• CHEMBL463750
• CHEBI:186336
• LMPK12120412

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.6634	66.34%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8913	89.13%
OATP2B1 inhibitior	-	0.5741	57.41%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9354	93.54%
P-glycoprotein inhibitior	+	0.7230	72.30%
P-glycoprotein substrate	-	0.7130	71.30%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.8566	85.66%
CYP2C9 inhibition	+	0.6404	64.04%
CYP2C19 inhibition	+	0.7387	73.87%
CYP2D6 inhibition	-	0.8713	87.13%
CYP1A2 inhibition	-	0.6585	65.85%
CYP2C8 inhibition	+	0.5649	56.49%
CYP inhibitory promiscuity	+	0.5789	57.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6727	67.27%
Carcinogenicity (trinary)	Non-required	0.6853	68.53%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.6252	62.52%
Skin irritation	-	0.6823	68.23%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.7408	74.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7534	75.34%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5585	55.85%
skin sensitisation	+	0.6003	60.03%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7588	75.88%
Acute Oral Toxicity (c)	III	0.7320	73.20%
Estrogen receptor binding	+	0.8701	87.01%
Androgen receptor binding	+	0.7482	74.82%
Thyroid receptor binding	+	0.6149	61.49%
Glucocorticoid receptor binding	+	0.8225	82.25%
Aromatase binding	+	0.7323	73.23%
PPAR gamma	+	0.8416	84.16%
Honey bee toxicity	-	0.8879	88.79%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.41%	96.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.25%	91.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.47%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.13%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	86.03%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.00%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.90%	90.93%

Plants that contains it

• Crotalaria trifoliastrum

Cross-Links

• PubChem: 6536697
• LOTUS: LTS0168135
• wikiData: Q105025476