Thielavin P

Details

• Internal ID: c2798646-bccb-406f-8ca5-43e781e99d7c
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
• SMILES (Canonical): CC1=C(C(=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)O)C)O)C)O)C
• SMILES (Isomeric): CC1=C(C(=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)O)C)O)C)O)C
• InChI: InChI=1S/C30H32O10/c1-10-13(4)22(31)16(7)23(32)20(10)29(37)40-27-15(6)12(3)21(25(34)18(27)9)30(38)39-26-14(5)11(2)19(28(35)36)24(33)17(26)8/h31-34H,1-9H3,(H,35,36)
• InChI Key: GKMFYIPFHCBFIB-UHFFFAOYSA-N
• Popularity: 0 references 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): 171.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 5.42
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 5

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	-	0.7017	70.17%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8895	88.95%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	-	0.5000	50.00%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7517	75.17%
P-glycoprotein inhibitior	-	0.4580	45.80%
P-glycoprotein substrate	-	0.9489	94.89%
CYP3A4 substrate	-	0.6103	61.03%
CYP2C9 substrate	-	0.6130	61.30%
CYP2D6 substrate	-	0.9089	90.89%
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	-	0.8374	83.74%
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	-	0.6221	62.21%
Skin irritation	-	0.8220	82.20%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6910	69.10%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5490	54.90%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	+	0.8422	84.22%
Androgen receptor binding	-	0.5490	54.90%
Thyroid receptor binding	+	0.5328	53.28%
Glucocorticoid receptor binding	+	0.6573	65.73%
Aromatase binding	+	0.6953	69.53%
PPAR gamma	+	0.6237	62.37%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.18%	94.42%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL3194	P02766	Transthyretin	80.24%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10918673
• LOTUS: LTS0067047
• wikiData: Q77521388