5-Hydroxy-2-[(Z)-1,5-dimethyl-1-hexenyl]benzoic acid

Details

• Internal ID: d11fd521-c302-461e-9ff6-1bbd4c56b058
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 5-hydroxy-2-[(Z)-6-methylhept-2-en-2-yl]benzoic acid
• SMILES (Canonical): CC(C)CCC=C(C)C1=C(C=C(C=C1)O)C(=O)O
• SMILES (Isomeric): CC(C)CC/C=C(/C)\C1=C(C=C(C=C1)O)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)13-8-7-12(16)9-14(13)15(17)18/h6-10,16H,4-5H2,1-3H3,(H,17,18)/b11-6-
• InChI Key: UKFCDHHDNCDVTF-WDZFZDKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8904	89.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8362	83.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7732	77.32%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.7024	70.24%
CYP3A4 substrate	-	0.6631	66.31%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.7690	76.90%
CYP2C9 inhibition	+	0.6168	61.68%
CYP2C19 inhibition	+	0.5766	57.66%
CYP2D6 inhibition	-	0.6868	68.68%
CYP1A2 inhibition	+	0.7567	75.67%
CYP2C8 inhibition	-	0.8640	86.40%
CYP inhibitory promiscuity	+	0.5182	51.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6716	67.16%
Carcinogenicity (trinary)	Non-required	0.6753	67.53%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.8973	89.73%
Skin irritation	-	0.5315	53.15%
Skin corrosion	-	0.8883	88.83%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3834	38.34%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	+	0.7412	74.12%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6663	66.63%
Acute Oral Toxicity (c)	III	0.7470	74.70%
Estrogen receptor binding	-	0.7312	73.12%
Androgen receptor binding	+	0.5886	58.86%
Thyroid receptor binding	-	0.5444	54.44%
Glucocorticoid receptor binding	-	0.6337	63.37%
Aromatase binding	-	0.5243	52.43%
PPAR gamma	+	0.6368	63.68%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.11%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.08%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	84.65%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.54%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.52%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.03%	93.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.50%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122206291
• LOTUS: LTS0117973
• wikiData: Q77375909