Pestarhamnose C

Details

• Internal ID: b5c63b06-5e2a-4791-aba7-809ccd095fcc
• 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-dimethylphenoxy)-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=CC(=C2C)O)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C)O)C)O)O)O
• InChI: InChI=1S/C14H20O6/c1-6-4-9(15)7(2)10(5-6)20-14-13(18)12(17)11(16)8(3)19-14/h4-5,8,11-18H,1-3H3/t8-,11-,12+,13+,14-/m0/s1
• InChI Key: YZRLXXFGHFHWMS-CNJBRALLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₆
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.22
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5710	57.10%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6320	63.20%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9165	91.65%
P-glycoprotein inhibitior	-	0.9054	90.54%
P-glycoprotein substrate	-	0.9425	94.25%
CYP3A4 substrate	-	0.5514	55.14%
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	-	0.7435	74.35%
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	-	0.9105	91.05%
Skin irritation	-	0.7185	71.85%
Skin corrosion	-	0.8905	89.05%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7017	70.17%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6865	68.65%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	-	0.7986	79.86%
Androgen receptor binding	-	0.7618	76.18%
Thyroid receptor binding	+	0.6460	64.60%
Glucocorticoid receptor binding	-	0.7749	77.49%
Aromatase binding	-	0.7042	70.42%
PPAR gamma	+	0.5739	57.39%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5250	52.50%
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
CHEMBL1951	P21397	Monoamine oxidase A	96.49%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.87%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.91%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.82%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.81%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.50%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.49%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583651
• LOTUS: LTS0030664
• wikiData: Q75065001