Thelephorin A

Details

• Internal ID: 16f11a00-9c4a-445e-9484-54e117cfcedd
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] 4-hydroxybenzoate
• InChI: InChI=1S/C33H24O9/c34-23-12-6-20(7-13-23)27-30(39)32(42-33(40)22-10-16-25(36)17-11-22)28(21-8-14-24(35)15-9-21)29(38)31(27)41-26(37)18-19-4-2-1-3-5-19/h1-17,34-36,38-39H,18H2
• InChI Key: GPJNBFKFWGAZQB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₄O₉
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.14203234 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.92
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• CHEMBL5205225

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9583	95.83%
Caco-2	-	0.9075	90.75%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8993	89.93%
OATP2B1 inhibitior	-	0.5583	55.83%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.7945	79.45%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8855	88.55%
P-glycoprotein inhibitior	+	0.7689	76.89%
P-glycoprotein substrate	-	0.9050	90.50%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.9442	94.42%
CYP2C9 inhibition	+	0.5769	57.69%
CYP2C19 inhibition	-	0.7941	79.41%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.8205	82.05%
CYP2C8 inhibition	+	0.9710	97.10%
CYP inhibitory promiscuity	-	0.7387	73.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7997	79.97%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.5806	58.06%
Skin irritation	-	0.7447	74.47%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4189	41.89%
Micronuclear	+	0.7318	73.18%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7177	71.77%
Acute Oral Toxicity (c)	III	0.6956	69.56%
Estrogen receptor binding	+	0.8396	83.96%
Androgen receptor binding	+	0.8475	84.75%
Thyroid receptor binding	+	0.5239	52.39%
Glucocorticoid receptor binding	+	0.6118	61.18%
Aromatase binding	-	0.6601	66.01%
PPAR gamma	+	0.7228	72.28%
Honey bee toxicity	-	0.9027	90.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.74%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.16%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.62%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.82%	92.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.76%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.40%	95.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.17%	97.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.30%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.80%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10325564
• LOTUS: LTS0088002
• wikiData: Q75067858