Mimosifoliol

Details

• Internal ID: 298534e1-d4a8-41d5-bbe5-41d6c69fd324
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2,5-dimethoxy-4-[(1R)-1-phenylprop-2-enyl]phenol
• InChI: InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-17(20-3)15(18)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m1/s1
• InChI Key: BDTSIQXDGUXNMC-CYBMUJFWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 2,5-dimethoxy-4-((1R)-1-phenylprop-2-enyl)phenol
• 2,5-dimethoxy-4-[(1R)-1-phenylprop-2-enyl]phenol
• RefChem:158929
• CHEMBL503351

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7683	76.83%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7899	78.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9825	98.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4915	49.15%
P-glycoprotein inhibitior	-	0.7170	71.70%
P-glycoprotein substrate	-	0.9170	91.70%
CYP3A4 substrate	-	0.5690	56.90%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	+	0.3888	38.88%
CYP3A4 inhibition	-	0.5230	52.30%
CYP2C9 inhibition	-	0.9121	91.21%
CYP2C19 inhibition	+	0.7226	72.26%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	+	0.8106	81.06%
CYP2C8 inhibition	-	0.7639	76.39%
CYP inhibitory promiscuity	+	0.7054	70.54%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7721	77.21%
Carcinogenicity (trinary)	Non-required	0.6046	60.46%
Eye corrosion	-	0.9201	92.01%
Eye irritation	+	0.7393	73.93%
Skin irritation	-	0.5749	57.49%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6561	65.61%
Micronuclear	-	0.5367	53.67%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.4725	47.25%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6877	68.77%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	+	0.8073	80.73%
Androgen receptor binding	-	0.6450	64.50%
Thyroid receptor binding	+	0.7424	74.24%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6513	65.13%
PPAR gamma	+	0.6141	61.41%
Honey bee toxicity	-	0.6827	68.27%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9869	98.69%

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	97.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.21%	94.08%
CHEMBL1255126	O15151	Protein Mdm4	90.14%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.52%	94.62%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.98%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.48%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.02%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.29%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%

Plants that contains it

• Aeschynomene mimosifolia

Cross-Links

• PubChem: 10423265
• LOTUS: LTS0054135
• wikiData: Q104924700