2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)phenoxy]oxane-3,4,5-triol

Details

• Internal ID: 74beb561-205d-496b-8772-886d87a2cc36
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)phenoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CC=C1C=CCO)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CCO)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2
• InChI Key: CRVXJSNSTGEXDX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₇
• Molecular Weight: 312.31 g/mol
• Exact Mass: 312.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.13
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8259	82.59%
Caco-2	-	0.7814	78.14%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6219	62.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7978	79.78%
P-glycoprotein inhibitior	-	0.9292	92.92%
P-glycoprotein substrate	-	0.9815	98.15%
CYP3A4 substrate	-	0.5428	54.28%
CYP2C9 substrate	+	0.5790	57.90%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.8362	83.62%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.9316	93.16%
CYP2C8 inhibition	-	0.7759	77.59%
CYP inhibitory promiscuity	-	0.5995	59.95%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5914	59.14%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8600	86.00%
Skin irritation	-	0.8365	83.65%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4238	42.38%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6680	66.80%
Acute Oral Toxicity (c)	III	0.6274	62.74%
Estrogen receptor binding	-	0.6806	68.06%
Androgen receptor binding	-	0.5108	51.08%
Thyroid receptor binding	+	0.5470	54.70%
Glucocorticoid receptor binding	+	0.5527	55.27%
Aromatase binding	-	0.6551	65.51%
PPAR gamma	+	0.6493	64.93%
Honey bee toxicity	-	0.8205	82.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6532	65.32%

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	97.78%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.36%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.79%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.67%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.69%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.42%	86.92%
CHEMBL4208	P20618	Proteasome component C5	82.03%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.92%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%

Plants that contains it

• Millingtonia hortensis
• Picea glauca

Cross-Links

• PubChem: 5254324
• LOTUS: LTS0184955
• wikiData: Q104968943