(2-hydroxyphenyl) 2-hydroxy-6-[(1E,3E,5S,7E)-5-[(1S)-1-methoxyethyl]-7-methyl-8-[(2R,3R)-3-methyloxiran-2-yl]-6-oxoocta-1,3,7-trienyl]benzoate

Details

• Internal ID: c429f91c-53ae-40c8-997b-49601c3ac2db
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (2-hydroxyphenyl) 2-hydroxy-6-[(1E,3E,5S,7E)-5-[(1S)-1-methoxyethyl]-7-methyl-8-[(2R,3R)-3-methyloxiran-2-yl]-6-oxoocta-1,3,7-trienyl]benzoate
• InChI: InChI=1S/C28H30O7/c1-17(16-25-19(3)34-25)27(31)21(18(2)33-4)12-6-5-10-20-11-9-14-23(30)26(20)28(32)35-24-15-8-7-13-22(24)29/h5-16,18-19,21,25,29-30H,1-4H3/b10-5+,12-6+,17-16+/t18-,19+,21-,25+/m0/s1
• InChI Key: SWTFYUUPAJQCHB-NITHHCGXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₇
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19915329 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9613	96.13%
Caco-2	-	0.7085	70.85%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.8662	86.62%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9443	94.43%
P-glycoprotein inhibitior	+	0.8373	83.73%
P-glycoprotein substrate	-	0.5342	53.42%
CYP3A4 substrate	+	0.6503	65.03%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8921	89.21%
CYP3A4 inhibition	-	0.8494	84.94%
CYP2C9 inhibition	-	0.7789	77.89%
CYP2C19 inhibition	+	0.7107	71.07%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	-	0.6695	66.95%
CYP2C8 inhibition	+	0.5550	55.50%
CYP inhibitory promiscuity	+	0.5529	55.29%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8325	83.25%
Carcinogenicity (trinary)	Danger	0.5116	51.16%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.7736	77.36%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7846	78.46%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8066	80.66%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.8048	80.48%
Acute Oral Toxicity (c)	II	0.3890	38.90%
Estrogen receptor binding	+	0.7932	79.32%
Androgen receptor binding	+	0.7056	70.56%
Thyroid receptor binding	+	0.6863	68.63%
Glucocorticoid receptor binding	+	0.8205	82.05%
Aromatase binding	-	0.4870	48.70%
PPAR gamma	+	0.6975	69.75%
Honey bee toxicity	-	0.6682	66.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9917	99.17%

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	97.12%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.68%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.34%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.24%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.25%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.40%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.93%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163047726
• LOTUS: LTS0196162
• wikiData: Q105262875