Thelephantin G

Details

• Internal ID: b2d6a69f-b19d-4484-85b2-96085a730971
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: [2,5-dihydroxy-4-(4-hydroxybenzoyl)oxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
• InChI: InChI=1S/C32H22O10/c33-21-9-1-17(2-10-21)25-27(37)30(42-32(40)20-7-15-24(36)16-8-20)26(18-3-11-22(34)12-4-18)28(38)29(25)41-31(39)19-5-13-23(35)14-6-19/h1-16,33-38H
• InChI Key: FBQCJMPPQFHRNZ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₂O₁₀
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.12129689 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.69
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• CHEMBL5176530

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	-	0.9022	90.22%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9060	90.60%
OATP2B1 inhibitior	+	0.5762	57.62%
OATP1B1 inhibitior	+	0.8680	86.80%
OATP1B3 inhibitior	+	0.8378	83.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8046	80.46%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	-	0.9760	97.60%
CYP3A4 substrate	-	0.5967	59.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.9753	97.53%
CYP2C9 inhibition	+	0.5815	58.15%
CYP2C19 inhibition	-	0.8565	85.65%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.8505	85.05%
CYP2C8 inhibition	+	0.9330	93.30%
CYP inhibitory promiscuity	-	0.7870	78.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7597	75.97%
Carcinogenicity (trinary)	Non-required	0.5963	59.63%
Eye corrosion	-	0.9914	99.14%
Eye irritation	+	0.6354	63.54%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4930	49.30%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6229	62.29%
skin sensitisation	-	0.8207	82.07%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4547	45.47%
Acute Oral Toxicity (c)	III	0.6922	69.22%
Estrogen receptor binding	+	0.7748	77.48%
Androgen receptor binding	+	0.8185	81.85%
Thyroid receptor binding	-	0.5085	50.85%
Glucocorticoid receptor binding	+	0.5761	57.61%
Aromatase binding	-	0.7404	74.04%
PPAR gamma	+	0.6456	64.56%
Honey bee toxicity	-	0.9073	90.73%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.30%	95.64%
CHEMBL3194	P02766	Transthyretin	87.50%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.30%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.90%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.05%	90.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.19%	97.53%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.01%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	83.32%	98.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.66%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.43%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.17%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101245355
• LOTUS: LTS0110941
• wikiData: Q77560768