Thielavin V

Details

• Internal ID: 697018f2-aa5b-408c-809b-c21c723024f2
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-2,5-dimethylphenyl) 4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
• SMILES (Canonical): CC1=CC(=C(C(=C1)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(=C1)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/C27H28O8/c1-11-8-18(28)15(5)20(9-11)34-27(33)22-13(3)14(4)25(17(7)24(22)31)35-26(32)21-12(2)10-19(29)16(6)23(21)30/h8-10,28-31H,1-7H3
• InChI Key: BNULYINWNCAXOT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₈O₈
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.17841785 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.11
• 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	-	0.5557	55.57%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8895	88.95%
OATP2B1 inhibitior	-	0.7141	71.41%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	-	0.5000	50.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5879	58.79%
P-glycoprotein inhibitior	+	0.6199	61.99%
P-glycoprotein substrate	-	0.8771	87.71%
CYP3A4 substrate	-	0.5000	50.00%
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	+	0.4902	49.02%
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	-	0.6243	62.43%
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	+	0.8462	84.62%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6413	64.13%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	+	0.8817	88.17%
Androgen receptor binding	+	0.7095	70.95%
Thyroid receptor binding	+	0.6238	62.38%
Glucocorticoid receptor binding	+	0.7510	75.10%
Aromatase binding	+	0.6961	69.61%
PPAR gamma	+	0.7489	74.89%
Honey bee toxicity	-	0.8548	85.48%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
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	91.85%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.74%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL3194	P02766	Transthyretin	85.51%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.11%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.67%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.57%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.98%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.62%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585222
• LOTUS: LTS0259200
• wikiData: Q77386260