3-[[3-Formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

Details

• Internal ID: 37f2e336-103d-4345-978f-677d7de8f071
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
• SMILES (Canonical): CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
• SMILES (Isomeric): CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
• InChI: InChI=1S/C25H28O10/c1-10(2)5-16(28)18-22(32)12(20(30)14(8-26)24(18)34)7-13-21(31)15(9-27)25(35)19(23(13)33)17(29)6-11(3)4/h8-11,30-35H,5-7H2,1-4H3
• InChI Key: JINZJFKZMGSFPI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₁₀
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.16824709 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9517	95.17%
Caco-2	-	0.7578	75.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8748	87.48%
OATP2B1 inhibitior	+	0.5724	57.24%
OATP1B1 inhibitior	-	0.4793	47.93%
OATP1B3 inhibitior	+	0.8835	88.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4568	45.68%
P-glycoprotein inhibitior	-	0.6355	63.55%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	-	0.6061	60.61%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	+	0.5812	58.12%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5501	55.01%
CYP2D6 inhibition	-	0.6543	65.43%
CYP1A2 inhibition	+	0.7721	77.21%
CYP2C8 inhibition	-	0.9209	92.09%
CYP inhibitory promiscuity	-	0.5863	58.63%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7709	77.09%
Carcinogenicity (trinary)	Non-required	0.7350	73.50%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.5644	56.44%
Skin irritation	-	0.8412	84.12%
Skin corrosion	-	0.8845	88.45%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4303	43.03%
Micronuclear	-	0.6058	60.58%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7190	71.90%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4692	46.92%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	+	0.8195	81.95%
Androgen receptor binding	+	0.5417	54.17%
Thyroid receptor binding	-	0.4903	49.03%
Glucocorticoid receptor binding	+	0.6848	68.48%
Aromatase binding	+	0.5969	59.69%
PPAR gamma	+	0.6739	67.39%
Honey bee toxicity	-	0.9198	91.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.69%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.53%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.96%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.38%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.46%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.14%	100.00%

Plants that contains it

• Eucalyptus saligna

Cross-Links

• PubChem: 46233122
• LOTUS: LTS0168692
• wikiData: Q105129212