Thielavin S

Details

• Internal ID: f7e807b9-a0dd-48f3-abd6-4611aefe440b
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-2,5-dimethylphenyl) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate
• InChI: InChI=1S/C25H24O8/c1-11-6-17(27)14(4)19(7-11)32-25(31)22-13(3)9-20(15(5)23(22)29)33-24(30)21-12(2)8-16(26)10-18(21)28/h6-10,26-29H,1-5H3
• InChI Key: QUVZPCQMCZMGDL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₈
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.14711772 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9506	95.06%
Caco-2	+	0.5134	51.34%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8895	88.95%
OATP2B1 inhibitior	-	0.7128	71.28%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	-	0.5000	50.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6959	69.59%
P-glycoprotein inhibitior	+	0.6027	60.27%
P-glycoprotein substrate	-	0.9028	90.28%
CYP3A4 substrate	+	0.5200	52.00%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.7914	79.14%
CYP2C9 inhibition	-	0.5787	57.87%
CYP2C19 inhibition	-	0.8708	87.08%
CYP2D6 inhibition	-	0.9003	90.03%
CYP1A2 inhibition	-	0.6210	62.10%
CYP2C8 inhibition	+	0.5941	59.41%
CYP inhibitory promiscuity	-	0.6703	67.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7356	73.56%
Carcinogenicity (trinary)	Non-required	0.7275	72.75%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.6506	65.06%
Skin irritation	-	0.8220	82.20%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8093	80.93%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6618	66.18%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	+	0.8925	89.25%
Androgen receptor binding	+	0.6988	69.88%
Thyroid receptor binding	+	0.6127	61.27%
Glucocorticoid receptor binding	+	0.8164	81.64%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.7705	77.05%
Honey bee toxicity	-	0.8335	83.35%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	91.17%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.30%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.18%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.04%	96.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.80%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.74%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.50%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.25%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.53%	96.12%
CHEMBL4208	P20618	Proteasome component C5	82.17%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.01%	97.21%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.36%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587765
• LOTUS: LTS0172673
• wikiData: Q77573525