Kuhlmanniquinol

Details

• Internal ID: b8964033-bae3-4b4a-a8c1-ab72b5f722d5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 5-[(1R)-1-(4-hydroxyphenyl)prop-2-enyl]-2,3,4-trimethoxyphenol
• InChI: InChI=1S/C18H20O5/c1-5-13(11-6-8-12(19)9-7-11)14-10-15(20)17(22-3)18(23-4)16(14)21-2/h5-10,13,19-20H,1H2,2-4H3/t13-/m1/s1
• InChI Key: YMGWJOIJYYZHCV-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• (R)-5,4'-Dihydroxy-2,3,4-trimethoxydalbergiquinol
• LMPK12100071

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.7949	79.49%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6967	69.67%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8755	87.55%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5845	58.45%
P-glycoprotein inhibitior	-	0.7613	76.13%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	-	0.5654	56.54%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	+	0.3888	38.88%
CYP3A4 inhibition	+	0.6409	64.09%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	+	0.5432	54.32%
CYP2D6 inhibition	-	0.8535	85.35%
CYP1A2 inhibition	+	0.7223	72.23%
CYP2C8 inhibition	-	0.6610	66.10%
CYP inhibitory promiscuity	+	0.7295	72.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7621	76.21%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.5391	53.91%
Skin irritation	-	0.7832	78.32%
Skin corrosion	-	0.9038	90.38%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6455	64.55%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.7168	71.68%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6669	66.69%
Acute Oral Toxicity (c)	III	0.6637	66.37%
Estrogen receptor binding	+	0.7570	75.70%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	+	0.8002	80.02%
Glucocorticoid receptor binding	+	0.6394	63.94%
Aromatase binding	+	0.6565	65.65%
PPAR gamma	+	0.5573	55.73%
Honey bee toxicity	-	0.7091	70.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9909	99.09%

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	98.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	92.34%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.61%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.32%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.75%	94.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.82%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.21%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44257557
• LOTUS: LTS0194667
• wikiData: Q76546304