Thielavin N

Details

• Internal ID: 63501598-a469-409e-b144-e8e57c0ee139
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=CC(=C(C(=C3C)C)C(=O)O)OC)O)C)O)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=CC(=C(C(=C3C)C)C(=O)O)OC)O)C)O)C)O
• InChI: InChI=1S/C29H30O10/c1-11-9-18(30)16(6)24(31)21(11)28(35)39-26-15(5)14(4)23(25(32)17(26)7)29(36)38-19-10-20(37-8)22(27(33)34)13(3)12(19)2/h9-10,30-32H,1-8H3,(H,33,34)
• InChI Key: JBTRJGNHONXFCA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₁₀
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.18389715 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.11
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	-	0.6675	66.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8663	86.63%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9273	92.73%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7280	72.80%
P-glycoprotein inhibitior	+	0.6334	63.34%
P-glycoprotein substrate	-	0.8074	80.74%
CYP3A4 substrate	-	0.5000	50.00%
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	+	0.6476	64.76%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7410	74.10%
Skin irritation	-	0.8241	82.41%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7186	71.86%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9583	95.83%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	II	0.6323	63.23%
Estrogen receptor binding	+	0.8187	81.87%
Androgen receptor binding	+	0.6120	61.20%
Thyroid receptor binding	+	0.5888	58.88%
Glucocorticoid receptor binding	+	0.7361	73.61%
Aromatase binding	+	0.7443	74.43%
PPAR gamma	+	0.6894	68.94%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
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
CHEMBL3194	P02766	Transthyretin	91.16%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.17%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.04%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.83%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.23%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.70%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.89%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	81.32%	90.20%

Plants that contains it

• Euphorbia helioscopia

Cross-Links

• PubChem: 11124376
• LOTUS: LTS0145361
• wikiData: Q105304225