Resveratrodehyde B

Details

• Internal ID: 9d97db6a-4ba1-42d8-b13a-cb5f7033e99b
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-[(E)-2-(3-formyl-4-hydroxyphenyl)ethenyl]-4,6-dihydroxybenzaldehyde
• SMILES (Canonical): C1=CC(=C(C=C1C=CC2=C(C(=CC(=C2)O)O)C=O)C=O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C=O)C=O)O
• InChI: InChI=1S/C16H12O5/c17-8-12-5-10(2-4-15(12)20)1-3-11-6-13(19)7-16(21)14(11)9-18/h1-9,19-21H/b3-1+
• InChI Key: KSVVDMJECFEDLH-HNQUOIGGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₅
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.06847348 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL4542359

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.7229	72.29%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7898	78.98%
OATP2B1 inhibitior	-	0.5661	56.61%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.5228	52.28%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.9481	94.81%
CYP3A4 substrate	-	0.5976	59.76%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8177	81.77%
CYP3A4 inhibition	+	0.6441	64.41%
CYP2C9 inhibition	+	0.8971	89.71%
CYP2C19 inhibition	+	0.7448	74.48%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	+	0.8117	81.17%
CYP2C8 inhibition	+	0.4573	45.73%
CYP inhibitory promiscuity	+	0.6765	67.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7347	73.47%
Carcinogenicity (trinary)	Non-required	0.7089	70.89%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.9778	97.78%
Skin irritation	+	0.6378	63.78%
Skin corrosion	-	0.8660	86.60%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7710	77.10%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5362	53.62%
skin sensitisation	+	0.7315	73.15%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5051	50.51%
Acute Oral Toxicity (c)	III	0.7638	76.38%
Estrogen receptor binding	+	0.9491	94.91%
Androgen receptor binding	+	0.8889	88.89%
Thyroid receptor binding	+	0.5258	52.58%
Glucocorticoid receptor binding	+	0.8416	84.16%
Aromatase binding	+	0.9145	91.45%
PPAR gamma	+	0.8488	84.88%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.28%	98.11%
CHEMBL3194	P02766	Transthyretin	98.32%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.72%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	96.30%	96.12%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.13%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.31%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.92%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.07%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.46%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.03%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584815
• LOTUS: LTS0098229
• wikiData: Q77376252