(6E)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

Details

• Internal ID: c121cb6d-b3e2-4f0a-9126-fe4fb6625dcd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (6E)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21+
• InChI Key: FHECBCWIVGBBEG-SZFOBQCWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₄
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.89
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• LMPK12120413

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.6316	63.16%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8825	88.25%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9005	90.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9650	96.50%
P-glycoprotein inhibitior	+	0.8375	83.75%
P-glycoprotein substrate	-	0.8276	82.76%
CYP3A4 substrate	+	0.5272	52.72%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.8688	86.88%
CYP2C9 inhibition	-	0.6432	64.32%
CYP2C19 inhibition	+	0.6226	62.26%
CYP2D6 inhibition	-	0.8607	86.07%
CYP1A2 inhibition	-	0.7548	75.48%
CYP2C8 inhibition	+	0.6467	64.67%
CYP inhibitory promiscuity	+	0.5337	53.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6378	63.78%
Carcinogenicity (trinary)	Non-required	0.6829	68.29%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.5937	59.37%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9794	97.94%
Ames mutagenesis	-	0.5532	55.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.8160	81.60%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5439	54.39%
skin sensitisation	-	0.5520	55.20%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6545	65.45%
Acute Oral Toxicity (c)	III	0.6109	61.09%
Estrogen receptor binding	+	0.8536	85.36%
Androgen receptor binding	+	0.8348	83.48%
Thyroid receptor binding	+	0.5975	59.75%
Glucocorticoid receptor binding	+	0.7144	71.44%
Aromatase binding	+	0.6923	69.23%
PPAR gamma	+	0.6709	67.09%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	97.82%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.60%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.23%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.10%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.04%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.12%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.08%	85.14%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.46%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.34%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42607661
• LOTUS: LTS0170410
• wikiData: Q104995203