p-Digallussaure

Details

• Internal ID: 52bbb01f-01c3-43f1-bb1a-9e448da177ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3,4,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)cyclohexa-1,5-diene-1-carboxylic acid
• InChI: InChI=1S/C14H12O9/c15-7-1-5(2-8(16)11(7)19)12(20)14(23)9(17)3-6(13(21)22)4-10(14)18/h1-4,9,15-19,23H,(H,21,22)
• InChI Key: USXYTIWMDYDDSS-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₉
• Molecular Weight: 324.24 g/mol
• Exact Mass: 324.04813196 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.46
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9387	93.87%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7266	72.66%
OATP2B1 inhibitior	-	0.6717	67.17%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.7408	74.08%
P-glycoprotein inhibitior	-	0.9497	94.97%
P-glycoprotein substrate	-	0.8983	89.83%
CYP3A4 substrate	-	0.5997	59.97%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.8809	88.09%
CYP2C9 inhibition	-	0.5055	50.55%
CYP2C19 inhibition	-	0.8331	83.31%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.6984	69.84%
CYP2C8 inhibition	-	0.7384	73.84%
CYP inhibitory promiscuity	-	0.7276	72.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7676	76.76%
Carcinogenicity (trinary)	Non-required	0.6211	62.11%
Eye corrosion	-	0.9861	98.61%
Eye irritation	+	0.6747	67.47%
Skin irritation	+	0.5218	52.18%
Skin corrosion	-	0.8645	86.45%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9007	90.07%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6689	66.89%
skin sensitisation	+	0.7390	73.90%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7535	75.35%
Acute Oral Toxicity (c)	IV	0.5692	56.92%
Estrogen receptor binding	+	0.6528	65.28%
Androgen receptor binding	+	0.6895	68.95%
Thyroid receptor binding	+	0.5311	53.11%
Glucocorticoid receptor binding	+	0.7083	70.83%
Aromatase binding	+	0.6130	61.30%
PPAR gamma	+	0.6314	63.14%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9926	99.26%

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	98.05%	91.11%
CHEMBL3194	P02766	Transthyretin	89.98%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.52%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.71%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.30%	94.62%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.97%	90.17%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%

Plants that contains it

• Rhus chinensis

Cross-Links

• PubChem: 129628530
• LOTUS: LTS0189306
• wikiData: Q105278565