Thielavin I

Details

• Internal ID: 5c38a882-067a-48b4-b7f0-c3e5de7b08c4
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-2,5,6-trimethylphenyl) 4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
• SMILES (Canonical): CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC(=O)C3=C(C(=C(C=C3C)O)C)O)C)O)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC(=O)C3=C(C(=C(C=C3C)O)C)O)C)O)C)O
• InChI: InChI=1S/C28H30O8/c1-11-9-20(30)17(7)25(13(11)3)35-28(34)22-14(4)15(5)26(18(8)24(22)32)36-27(33)21-12(2)10-19(29)16(6)23(21)31/h9-10,29-32H,1-8H3
• InChI Key: UPKGXNUGBGHQFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₈
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.19406791 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.41
• 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	-	0.5615	56.15%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8895	88.95%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	-	0.5000	50.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5581	55.81%
P-glycoprotein inhibitior	+	0.5938	59.38%
P-glycoprotein substrate	-	0.9263	92.63%
CYP3A4 substrate	-	0.5457	54.57%
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	-	0.6774	67.74%
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	-	0.6389	63.89%
Skin irritation	-	0.8220	82.20%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8083	80.83%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6633	66.33%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	+	0.8649	86.49%
Androgen receptor binding	+	0.6566	65.66%
Thyroid receptor binding	+	0.6121	61.21%
Glucocorticoid receptor binding	+	0.7160	71.60%
Aromatase binding	+	0.7178	71.78%
PPAR gamma	+	0.7176	71.76%
Honey bee toxicity	-	0.9016	90.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.21%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.97%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.82%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.48%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.53%	95.56%
CHEMBL3194	P02766	Transthyretin	82.50%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10962054
• LOTUS: LTS0268006
• wikiData: Q77385620