Phenethyl sophoroside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7f94ed59-c6d7-444c-a0c1-117c7471aeaa
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric)	C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI=1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1
InChI Key	BSSIFJHEGYUPRJ-HNCKFYPBSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₀O₁₁
Molecular Weight	446.40 g/mol
Exact Mass	446.17881177 g/mol
Topological Polar Surface Area (TPSA)	179.00 Å²
XlogP	-1.70
Atomic LogP (AlogP)	-3.13
H-Bond Acceptor	11
H-Bond Donor	7
Rotatable Bonds	8

Synonyms

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239795-38-1

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

CHEBI:182262

AKOS040735246

NCGC00385096-01

Phenethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

NCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9506	95.06%
Caco-2	-	0.8522	85.22%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7792	77.92%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7496	74.96%
P-glycoprotein inhibitior	-	0.8168	81.68%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	-	0.9602	96.02%
CYP2C9 inhibition	-	0.8109	81.09%
CYP2C19 inhibition	-	0.8599	85.99%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.9404	94.04%
CYP2C8 inhibition	-	0.5628	56.28%
CYP inhibitory promiscuity	-	0.8722	87.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6143	61.43%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9263	92.63%
Skin irritation	-	0.8554	85.54%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6986	69.86%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9133	91.33%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7843	78.43%
Acute Oral Toxicity (c)	III	0.5037	50.37%
Estrogen receptor binding	+	0.5717	57.17%
Androgen receptor binding	-	0.5372	53.72%
Thyroid receptor binding	+	0.6050	60.50%
Glucocorticoid receptor binding	-	0.6509	65.09%
Aromatase binding	+	0.7435	74.35%
PPAR gamma	+	0.7873	78.73%
Honey bee toxicity	-	0.7404	74.04%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.8173	81.73%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	98.68%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.20%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.57%	99.17%
CHEMBL3891	P07384	Calpain 1	82.52%	93.04%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.15%	94.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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