Chloronatronochrome

Details

• Internal ID: 7e50c516-3cec-45e0-ac69-ae869339d84e
• Taxonomy: Benzenoids > Phenols > Cresols > Ortho cresols
• IUPAC Name: methyl (2E,4E,6E,8E,10E,12E,14E)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
• InChI: InChI=1S/C23H23ClO3/c1-19-20(17-18-21(24)23(19)26)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(25)27-2/h3-18,26H,1-2H3/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+
• InChI Key: UMRDFAWGXONLRR-BKCCTOCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃ClO₃
• Molecular Weight: 382.90 g/mol
• Exact Mass: 382.1335723 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.88
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• RefChem:125457
• CHEBI:217378
• methyl (2E,4E,6E,8E,10E,12E,14E)-15-(4-chloro-3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.5101	51.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9225	92.25%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8679	86.79%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9180	91.80%
P-glycoprotein inhibitior	-	0.4775	47.75%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	+	0.5736	57.36%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8958	89.58%
CYP3A4 inhibition	-	0.8786	87.86%
CYP2C9 inhibition	-	0.8312	83.12%
CYP2C19 inhibition	-	0.7098	70.98%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.6957	69.57%
CYP2C8 inhibition	+	0.5846	58.46%
CYP inhibitory promiscuity	-	0.7470	74.70%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.5546	55.46%
Carcinogenicity (trinary)	Non-required	0.4632	46.32%
Eye corrosion	-	0.7467	74.67%
Eye irritation	-	0.8241	82.41%
Skin irritation	+	0.7824	78.24%
Skin corrosion	-	0.7798	77.98%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7162	71.62%
Micronuclear	-	0.5146	51.46%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.6179	61.79%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4857	48.57%
Acute Oral Toxicity (c)	III	0.8571	85.71%
Estrogen receptor binding	+	0.9168	91.68%
Androgen receptor binding	+	0.6553	65.53%
Thyroid receptor binding	+	0.6939	69.39%
Glucocorticoid receptor binding	+	0.6998	69.98%
Aromatase binding	+	0.7899	78.99%
PPAR gamma	+	0.6687	66.87%
Honey bee toxicity	-	0.9469	94.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5596	55.96%
Fish aquatic toxicity	+	0.9910	99.10%

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	97.87%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.96%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.86%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.17%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.95%	89.34%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.77%	89.62%
CHEMBL2581	P07339	Cathepsin D	82.52%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.24%	90.00%
CHEMBL3194	P02766	Transthyretin	80.06%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101351167
• LOTUS: LTS0091879
• wikiData: Q105275669