Kynapcin-12

Details

• Internal ID: 6f2ec543-ddaa-469d-a467-d5348c248acb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
• InChI: InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3
• InChI Key: WOUMFZZOFGTIFS-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₈
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.10016753 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] Acetate
• Kynapcin 12
• (4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) acetate
• RefChem:151602
• 300661-52-3
• CHEMBL515528
• CHEBI:224370
• BDBM50269567

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.7889	78.89%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9339	93.39%
OATP2B1 inhibitior	-	0.5651	56.51%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	-	0.2528	25.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9408	94.08%
P-glycoprotein inhibitior	-	0.4551	45.51%
P-glycoprotein substrate	-	0.9726	97.26%
CYP3A4 substrate	-	0.5630	56.30%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.9570	95.70%
CYP2C9 inhibition	+	0.6238	62.38%
CYP2C19 inhibition	-	0.7915	79.15%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	-	0.7008	70.08%
CYP2C8 inhibition	+	0.7039	70.39%
CYP inhibitory promiscuity	-	0.7246	72.46%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7408	74.08%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.7513	75.13%
Skin irritation	-	0.7685	76.85%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4835	48.35%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9173	91.73%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6095	60.95%
Acute Oral Toxicity (c)	III	0.5935	59.35%
Estrogen receptor binding	+	0.8360	83.60%
Androgen receptor binding	+	0.8252	82.52%
Thyroid receptor binding	-	0.5457	54.57%
Glucocorticoid receptor binding	+	0.7704	77.04%
Aromatase binding	-	0.5733	57.33%
PPAR gamma	+	0.5932	59.32%
Honey bee toxicity	-	0.8986	89.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6205	62.05%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.15%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.00%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.31%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.81%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	83.82%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.67%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.26%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.57%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11742283
• LOTUS: LTS0137279
• wikiData: Q104200477