Thielavin L

Details

• Internal ID: f54f8ff5-f0f5-47c7-b5f3-e49675ce5813
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,3-dihydroxypropyl 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoate
• 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)OCC(CO)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)OCC(CO)O)O)C)OC)C)O)C)O
• InChI: InChI=1S/C33H38O12/c1-13-10-22(36)18(6)26(37)23(13)32(40)45-29-17(5)15(3)25(30(42-9)20(29)8)33(41)44-28-16(4)14(2)24(27(38)19(28)7)31(39)43-12-21(35)11-34/h10,21,34-38H,11-12H2,1-9H3
• InChI Key: DPKCLMLBTLHVGN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₁₂
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.23632664 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8241	82.41%
Caco-2	-	0.7579	75.79%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6665	66.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.8607	86.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7488	74.88%
P-glycoprotein inhibitior	+	0.7109	71.09%
P-glycoprotein substrate	-	0.7045	70.45%
CYP3A4 substrate	+	0.5728	57.28%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.8654	86.54%
CYP2C9 inhibition	-	0.8869	88.69%
CYP2C19 inhibition	-	0.9355	93.55%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.6367	63.67%
CYP2C8 inhibition	-	0.5878	58.78%
CYP inhibitory promiscuity	-	0.9560	95.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8532	85.32%
Carcinogenicity (trinary)	Non-required	0.7572	75.72%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.8683	86.83%
Skin irritation	-	0.8766	87.66%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3846	38.46%
Micronuclear	+	0.5007	50.07%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8201	82.01%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9196	91.96%
Acute Oral Toxicity (c)	III	0.7793	77.93%
Estrogen receptor binding	+	0.7746	77.46%
Androgen receptor binding	+	0.6115	61.15%
Thyroid receptor binding	+	0.5724	57.24%
Glucocorticoid receptor binding	+	0.7287	72.87%
Aromatase binding	+	0.7418	74.18%
PPAR gamma	+	0.6242	62.42%
Honey bee toxicity	-	0.8556	85.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8890	88.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.10%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.69%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.74%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.70%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11039451
• LOTUS: LTS0144773
• wikiData: Q77498113