Thielavin K

Details

• Internal ID: 9f896a1a-8450-44d2-8410-64962a398ec4
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)OC)C)O)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)OC)C)O)C)O
• InChI: InChI=1S/C30H32O10/c1-11-10-19(31)16(6)23(32)20(11)29(36)40-26-15(5)13(3)22(27(38-9)18(26)8)30(37)39-25-14(4)12(2)21(28(34)35)24(33)17(25)7/h10,31-33H,1-9H3,(H,34,35)
• InChI Key: IGYZEKLJQWCRPT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₁₀
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.19954721 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.42
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	-	0.6552	65.52%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8663	86.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6116	61.16%
P-glycoprotein substrate	-	0.9019	90.19%
CYP3A4 substrate	-	0.5104	51.04%
CYP2C9 substrate	-	0.6089	60.89%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.7343	73.43%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.6138	61.38%
CYP2C8 inhibition	-	0.6178	61.78%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7306	73.06%
Skin irritation	-	0.8241	82.41%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7172	71.72%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9583	95.83%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7988	79.88%
Acute Oral Toxicity (c)	II	0.6323	63.23%
Estrogen receptor binding	+	0.8440	84.40%
Androgen receptor binding	+	0.5429	54.29%
Thyroid receptor binding	+	0.5787	57.87%
Glucocorticoid receptor binding	+	0.7261	72.61%
Aromatase binding	+	0.7478	74.78%
PPAR gamma	+	0.6793	67.93%
Honey bee toxicity	-	0.9054	90.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	90.15%	91.11%
CHEMBL3194	P02766	Transthyretin	89.37%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.50%	99.15%
CHEMBL2581	P07339	Cathepsin D	85.42%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.34%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.98%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10940623
• LOTUS: LTS0017831
• wikiData: Q77519611