Mimosifolenone

Details

• Internal ID: a7f7ab79-87a3-48bb-b572-d6050bb1d59a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (5R,6R)-5-hydroxy-6-methoxy-5-[(Z)-2-phenylethenyl]cyclohept-2-en-1-one
• InChI: InChI=1S/C16H18O3/c1-19-15-12-14(17)8-5-10-16(15,18)11-9-13-6-3-2-4-7-13/h2-9,11,15,18H,10,12H2,1H3/b11-9-/t15-,16-/m1/s1
• InChI Key: FLWCMQWIFOAMFR-LXJJZASNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (5R,6R)-5-hydroxy-6-methoxy-5-[(Z)-2-phenylethenyl]cyclohept-2-en-1-one
• CHEBI:66393
• Q27134948

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8103	81.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8473	84.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7945	79.45%
P-glycoprotein inhibitior	-	0.9256	92.56%
P-glycoprotein substrate	-	0.9182	91.82%
CYP3A4 substrate	+	0.5384	53.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8341	83.41%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.8939	89.39%
CYP2C19 inhibition	-	0.7154	71.54%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.6623	66.23%
CYP inhibitory promiscuity	-	0.9780	97.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Non-required	0.6147	61.47%
Eye corrosion	-	0.9541	95.41%
Eye irritation	-	0.8863	88.63%
Skin irritation	+	0.5096	50.96%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.7224	72.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6482	64.82%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.6120	61.20%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4528	45.28%
Acute Oral Toxicity (c)	III	0.5597	55.97%
Estrogen receptor binding	+	0.7579	75.79%
Androgen receptor binding	-	0.5099	50.99%
Thyroid receptor binding	-	0.6686	66.86%
Glucocorticoid receptor binding	-	0.6556	65.56%
Aromatase binding	-	0.5562	55.62%
PPAR gamma	+	0.6253	62.53%
Honey bee toxicity	-	0.9025	90.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9230	92.30%

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	97.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.33%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.51%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.96%	94.62%
CHEMBL2581	P07339	Cathepsin D	89.88%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.17%	94.08%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.85%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%

Plants that contains it

• Aeschynomene mimosifolia

Cross-Links

• PubChem: 70697843
• LOTUS: LTS0239852
• wikiData: Q27134948