2-[3-Hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 7d4d0636-a784-44ec-81d7-2f90ae391114
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[3-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C19H28O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h2-5,7,12,15-25H,6,8-10H2,1H3
• InChI Key: PGJYVMDPNVGNPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₁₀
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.16824709 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.74
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7680	76.80%
Caco-2	-	0.8506	85.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5647	56.47%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.9775	97.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6118	61.18%
P-glycoprotein inhibitior	-	0.7541	75.41%
P-glycoprotein substrate	-	0.7517	75.17%
CYP3A4 substrate	+	0.5838	58.38%
CYP2C9 substrate	+	0.5811	58.11%
CYP2D6 substrate	-	0.8036	80.36%
CYP3A4 inhibition	-	0.8726	87.26%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.8011	80.11%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	-	0.8672	86.72%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5395	53.95%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6529	65.29%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9555	95.55%
Skin irritation	-	0.8308	83.08%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4456	44.56%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.7572	75.72%
skin sensitisation	-	0.8190	81.90%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.8130	81.30%
Acute Oral Toxicity (c)	III	0.7481	74.81%
Estrogen receptor binding	+	0.6767	67.67%
Androgen receptor binding	-	0.5828	58.28%
Thyroid receptor binding	+	0.6449	64.49%
Glucocorticoid receptor binding	-	0.5269	52.69%
Aromatase binding	+	0.5951	59.51%
PPAR gamma	+	0.6387	63.87%
Honey bee toxicity	-	0.8046	80.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4401	44.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.89%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.03%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.34%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.60%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.60%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL3194	P02766	Transthyretin	81.14%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.75%	86.92%

Plants that contains it

• Clerodendrum bungei

Cross-Links

• PubChem: 162848667
• LOTUS: LTS0246144
• wikiData: Q105208441