Pen(?1-2)[Hex(?1-3)]Hex-O-EtPh

Details

• Internal ID: 5e3db768-27da-48a8-8b12-b4a7c60697ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[3-hydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=CC=C3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=CC=C3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
• InChI: InChI=1S/C25H38O15/c26-8-13-16(30)18(32)20(34)24(37-13)39-21-17(31)14(9-27)38-25(35-7-6-11-4-2-1-3-5-11)22(21)40-23-19(33)15(29)12(28)10-36-23/h1-5,12-34H,6-10H2
• InChI Key: ZSWAYIHUFCSRTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₁₅
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.22107050 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -4.67
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9395	93.95%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7238	72.38%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5458	54.58%
P-glycoprotein inhibitior	-	0.6980	69.80%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	+	0.5744	57.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	-	0.9557	95.57%
CYP2C9 inhibition	-	0.8980	89.80%
CYP2C19 inhibition	-	0.9099	90.99%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.9480	94.80%
CYP2C8 inhibition	+	0.4811	48.11%
CYP inhibitory promiscuity	-	0.9370	93.70%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6432	64.32%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.8382	83.82%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	+	0.6030	60.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7994	79.94%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	-	0.9052	90.52%
skin sensitisation	-	0.9083	90.83%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.9164	91.64%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	+	0.6656	66.56%
Androgen receptor binding	-	0.5509	55.09%
Thyroid receptor binding	+	0.5330	53.30%
Glucocorticoid receptor binding	-	0.6511	65.11%
Aromatase binding	+	0.7208	72.08%
PPAR gamma	+	0.7041	70.41%
Honey bee toxicity	-	0.7464	74.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.8692	86.92%

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	97.46%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.52%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.92%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.63%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.34%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.93%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	83.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 162865548
• LOTUS: LTS0002656
• wikiData: Q105382759