2-(3,4-Dihydroxynon-1-enyl)-6-hydroxybenzaldehyde

Details

• Internal ID: 0d66188f-15bd-4e4b-b203-d90f64c47825
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 2-(3,4-dihydroxynon-1-enyl)-6-hydroxybenzaldehyde
• SMILES (Canonical): CCCCCC(C(C=CC1=C(C(=CC=C1)O)C=O)O)O
• SMILES (Isomeric): CCCCCC(C(C=CC1=C(C(=CC=C1)O)C=O)O)O
• InChI: InChI=1S/C16H22O4/c1-2-3-4-7-15(19)16(20)10-9-12-6-5-8-14(18)13(12)11-17/h5-6,8-11,15-16,18-20H,2-4,7H2,1H3
• InChI Key: AZOKWZGGQMSBFD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	-	0.6126	61.26%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8505	85.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7777	77.77%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.6375	63.75%
CYP3A4 substrate	-	0.5189	51.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.5652	56.52%
CYP2C9 inhibition	-	0.8124	81.24%
CYP2C19 inhibition	-	0.6271	62.71%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	+	0.5930	59.30%
CYP2C8 inhibition	-	0.7424	74.24%
CYP inhibitory promiscuity	-	0.8369	83.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6545	65.45%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.7313	73.13%
Skin irritation	+	0.5996	59.96%
Skin corrosion	-	0.7752	77.52%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6714	67.14%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5024	50.24%
skin sensitisation	+	0.6713	67.13%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5686	56.86%
Acute Oral Toxicity (c)	III	0.7092	70.92%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	-	0.6204	62.04%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	-	0.6819	68.19%
Aromatase binding	-	0.6021	60.21%
PPAR gamma	+	0.8328	83.28%
Honey bee toxicity	-	0.9675	96.75%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5887	58.87%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.12%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.16%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	93.80%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	93.57%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.83%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.40%	100.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.34%	98.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.36%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.40%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.23%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.84%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	85.40%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888935
• LOTUS: LTS0015032
• wikiData: Q105157596