3,5-Dihydroxy-7-(14-oxopentadecyl)benzoic acid

Details

• Internal ID: 48329f44-1dc1-4380-8945-0d6a68179862
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 2,4-dihydroxy-6-(14-oxopentadecyl)benzoic acid
• SMILES (Canonical): CC(=O)CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
• SMILES (Isomeric): CC(=O)CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
• InChI: InChI=1S/C22H34O5/c1-17(23)13-11-9-7-5-3-2-4-6-8-10-12-14-18-15-19(24)16-20(25)21(18)22(26)27/h15-16,24-25H,2-14H2,1H3,(H,26,27)
• InChI Key: QUTDTYAEGPCENL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₅
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.24062418 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.61
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8956	89.56%
Caco-2	-	0.5935	59.35%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9121	91.21%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9515	95.15%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8155	81.55%
P-glycoprotein inhibitior	-	0.5972	59.72%
P-glycoprotein substrate	-	0.8549	85.49%
CYP3A4 substrate	-	0.5903	59.03%
CYP2C9 substrate	+	0.5701	57.01%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	+	0.5828	58.28%
CYP2C9 inhibition	-	0.7274	72.74%
CYP2C19 inhibition	-	0.7840	78.40%
CYP2D6 inhibition	-	0.8548	85.48%
CYP1A2 inhibition	-	0.6783	67.83%
CYP2C8 inhibition	-	0.6682	66.82%
CYP inhibitory promiscuity	-	0.9167	91.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8045	80.45%
Carcinogenicity (trinary)	Non-required	0.7901	79.01%
Eye corrosion	-	0.9807	98.07%
Eye irritation	+	0.5922	59.22%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8390	83.90%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7595	75.95%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6848	68.48%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5841	58.41%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5855	58.55%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	+	0.7146	71.46%
Androgen receptor binding	+	0.6126	61.26%
Thyroid receptor binding	+	0.6111	61.11%
Glucocorticoid receptor binding	+	0.6141	61.41%
Aromatase binding	+	0.5231	52.31%
PPAR gamma	+	0.8983	89.83%
Honey bee toxicity	-	0.9626	96.26%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	97.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.45%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL3194	P02766	Transthyretin	86.06%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.97%	94.42%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.88%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.46%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.78%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585369
• LOTUS: LTS0228359
• wikiData: Q77421091