2-(Hydroxymethyl)-6-[2-(hydroxymethyl)-3-propylphenoxy]oxane-3,4,5-triol

Details

• Internal ID: 94fd4c38-9c4f-4a2f-90e5-733f649195f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-3-propylphenoxy]oxane-3,4,5-triol
• SMILES (Canonical): CCCC1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)CO
• SMILES (Isomeric): CCCC1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)CO
• InChI: InChI=1S/C16H24O7/c1-2-4-9-5-3-6-11(10(9)7-17)22-16-15(21)14(20)13(19)12(8-18)23-16/h3,5-6,12-21H,2,4,7-8H2,1H3
• InChI Key: XOJDXWQXVJUJLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₇
• Molecular Weight: 328.36 g/mol
• Exact Mass: 328.15220310 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.69
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6126	61.26%
Caco-2	-	0.8111	81.11%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8264	82.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9145	91.45%
P-glycoprotein inhibitior	-	0.9153	91.53%
P-glycoprotein substrate	-	0.8185	81.85%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.7646	76.46%
CYP2C9 inhibition	-	0.7323	73.23%
CYP2C19 inhibition	-	0.6452	64.52%
CYP2D6 inhibition	-	0.8849	88.49%
CYP1A2 inhibition	-	0.6431	64.31%
CYP2C8 inhibition	-	0.6586	65.86%
CYP inhibitory promiscuity	-	0.7083	70.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6768	67.68%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9611	96.11%
Skin irritation	-	0.8089	80.89%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4656	46.56%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8307	83.07%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6091	60.91%
Acute Oral Toxicity (c)	III	0.7059	70.59%
Estrogen receptor binding	-	0.6417	64.17%
Androgen receptor binding	-	0.6207	62.07%
Thyroid receptor binding	+	0.5246	52.46%
Glucocorticoid receptor binding	-	0.7171	71.71%
Aromatase binding	-	0.7552	75.52%
PPAR gamma	+	0.6272	62.72%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9067	90.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.14%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.00%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.64%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.35%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.34%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%

Plants that contains it

• Garcinia dulcis

Cross-Links

• PubChem: 74376497
• LOTUS: LTS0108772
• wikiData: Q104201188