Hex(?1-2)Hex-O-Ph(2-CH2OH)

Details

• Internal ID: 33c2db68-8d5d-4e4d-8943-2880e2ac16a2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C19H28O12/c20-5-8-3-1-2-4-9(8)28-19-17(15(26)13(24)11(7-22)30-19)31-18-16(27)14(25)12(23)10(6-21)29-18/h1-4,10-27H,5-7H2
• InChI Key: ZKRVJIHIVQZIPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₁₂
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.15807632 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -3.82
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8919	89.19%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.5990	59.90%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8276	82.76%
P-glycoprotein inhibitior	-	0.8550	85.50%
P-glycoprotein substrate	-	0.9368	93.68%
CYP3A4 substrate	+	0.5297	52.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.8867	88.67%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.9413	94.13%
CYP2C8 inhibition	-	0.7509	75.09%
CYP inhibitory promiscuity	-	0.7608	76.08%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6315	63.15%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9294	92.94%
Skin irritation	-	0.8419	84.19%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6449	64.49%
Micronuclear	-	0.6182	61.82%
Hepatotoxicity	-	0.9073	90.73%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6434	64.34%
Acute Oral Toxicity (c)	III	0.5539	55.39%
Estrogen receptor binding	+	0.5290	52.90%
Androgen receptor binding	-	0.6276	62.76%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	-	0.7036	70.36%
Aromatase binding	+	0.7298	72.98%
PPAR gamma	+	0.7268	72.68%
Honey bee toxicity	-	0.6663	66.63%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.5547	55.47%

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	98.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.88%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.23%	95.93%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.22%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.48%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.67%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.46%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.39%	94.00%

Plants that contains it

• Alangium chinense

Cross-Links

• PubChem: 85301922
• LOTUS: LTS0181052
• wikiData: Q105378687