2-(Hydroxymethyl)-6-[2-(4-methylphenyl)propoxy]oxane-3,4,5-triol

Details

• Internal ID: a572138a-02cf-4bd5-be0d-6451097eca76
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-[2-(4-methylphenyl)propoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1=CC=C(C=C1)C(C)COC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC1=CC=C(C=C1)C(C)COC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C16H24O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3-6,10,12-20H,7-8H2,1-2H3
• InChI Key: BDIXMGXQXAYDPF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₆
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.08
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9059	90.59%
Caco-2	-	0.6912	69.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7269	72.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.9149	91.49%
P-glycoprotein substrate	-	0.9400	94.00%
CYP3A4 substrate	-	0.5919	59.19%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8282	82.82%
CYP3A4 inhibition	-	0.8891	88.91%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.8782	87.82%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.8962	89.62%
CYP2C8 inhibition	-	0.9426	94.26%
CYP inhibitory promiscuity	-	0.7919	79.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9843	98.43%
Skin irritation	-	0.8945	89.45%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5444	54.44%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.7050	70.50%
skin sensitisation	-	0.9155	91.55%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6571	65.71%
Acute Oral Toxicity (c)	III	0.6476	64.76%
Estrogen receptor binding	-	0.7370	73.70%
Androgen receptor binding	-	0.5640	56.40%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	-	0.5822	58.22%
Aromatase binding	-	0.6211	62.11%
PPAR gamma	-	0.7004	70.04%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	-	0.4428	44.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.43%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.43%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.53%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.22%	93.65%
CHEMBL4581	P52732	Kinesin-like protein 1	81.46%	93.18%

Plants that contains it

• Thymus vulgaris

Cross-Links

• PubChem: 162850306
• LOTUS: LTS0087723
• wikiData: Q104924289