Pestarhamnose B

Details

• Internal ID: 5abb3d74-6e72-4d19-96cd-b0f920507a02
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-(3-hydroxy-2,4,5-trimethylphenoxy)-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C15H22O6/c1-6-5-10(8(3)11(16)7(6)2)21-15-14(19)13(18)12(17)9(4)20-15/h5,9,12-19H,1-4H3/t9-,12-,13+,14+,15-/m0/s1
• InChI Key: AHRUFYIOZLJWPI-NBUQLFNLSA-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

• CHEBI:189204
• (2S,3R,4R,5R,6S)-2-(3-hydroxy-2,4,5-trimethylphenoxy)-6-methyloxane-3,4,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5710	57.10%
Caco-2	-	0.5767	57.67%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6320	63.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7541	75.41%
P-glycoprotein inhibitior	-	0.8803	88.03%
P-glycoprotein substrate	-	0.9026	90.26%
CYP3A4 substrate	-	0.5404	54.04%
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	-	0.6778	67.78%
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	-	0.9273	92.73%
Skin irritation	-	0.7185	71.85%
Skin corrosion	-	0.8905	89.05%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6922	69.22%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.7091	70.91%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.9015	90.15%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	-	0.5513	55.13%
Androgen receptor binding	-	0.6162	61.62%
Thyroid receptor binding	+	0.7009	70.09%
Glucocorticoid receptor binding	-	0.6396	63.96%
Aromatase binding	-	0.6366	63.66%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
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	95.02%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.49%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.93%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.76%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.84%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.58%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.72%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.51%	92.94%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.76%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.62%	97.31%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.44%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583504
• LOTUS: LTS0200455
• wikiData: Q75063299