Pestarhamnose A

Details

• Internal ID: e0f642d8-9bab-44e5-8528-558ef7e9392d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-(3-hydroxy-2,5,6-trimethylphenoxy)-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C15H22O6/c1-6-5-10(16)8(3)14(7(6)2)21-15-13(19)12(18)11(17)9(4)20-15/h5,9,11-13,15-19H,1-4H3/t9-,11-,12+,13+,15-/m0/s1
• InChI Key: ZLZRLBMUOXIEFI-GWJZTGGPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• (2S,3R,4R,5R,6S)-2-(3-hydroxy-2,5,6-trimethylphenoxy)-6-methyloxane-3,4,5-triol
• RefChem:172092
• CHEBI:226849

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5710	57.10%
Caco-2	-	0.5597	55.97%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6320	63.20%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8899	88.99%
P-glycoprotein inhibitior	-	0.8769	87.69%
P-glycoprotein substrate	-	0.9304	93.04%
CYP3A4 substrate	-	0.5395	53.95%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8128	81.28%
CYP3A4 inhibition	-	0.8501	85.01%
CYP2C9 inhibition	-	0.9483	94.83%
CYP2C19 inhibition	-	0.9400	94.00%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.7408	74.08%
CYP2C8 inhibition	-	0.7196	71.96%
CYP inhibitory promiscuity	-	0.5375	53.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6295	62.95%
Eye corrosion	-	0.9639	96.39%
Eye irritation	-	0.8400	84.00%
Skin irritation	-	0.7185	71.85%
Skin corrosion	-	0.8905	89.05%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6906	69.06%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6788	67.88%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8145	81.45%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	-	0.5632	56.32%
Androgen receptor binding	-	0.5998	59.98%
Thyroid receptor binding	+	0.7019	70.19%
Glucocorticoid receptor binding	-	0.6450	64.50%
Aromatase binding	-	0.6145	61.45%
PPAR gamma	+	0.5639	56.39%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8651	86.51%

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	97.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.40%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.16%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.32%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.86%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.33%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.89%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.14%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.79%	99.15%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.44%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.33%	92.94%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586703
• LOTUS: LTS0268462
• wikiData: Q77512592