Unedoside

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	b623cc12-d0ee-4cd8-8f34-b581e7307b53
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	(2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6R,10S)-5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	C1=COC(C2C1C(C3C2O3)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric)	C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C14H20O9/c15-3-5-8(17)9(18)10(19)14(21-5)23-13-6-4(1-2-20-13)7(16)12-11(6)22-12/h1-2,4-19H,3H2/t4-,5-,6+,7+,8-,9+,10-,11-,12+,13+,14+/m1/s1
InChI Key	DRXHHSWFGHCUGX-IMOIEGEGSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₂₀O₉
Molecular Weight	332.30 g/mol
Exact Mass	332.11073221 g/mol
Topological Polar Surface Area (TPSA)	141.00 Å²
XlogP	-2.40
Atomic LogP (AlogP)	-2.95
H-Bond Acceptor	9
H-Bond Donor	5
Rotatable Bonds	3

Synonyms

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3NJZ98HKC2

(2S,3R,4S,5S,6R)-2-(((1S,2R,4S,5S,6R,10S)-5-Hydroxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-10-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

38965-81-0

UNII-3NJZ98HKC2

.BETA.-D-GLUCOPYRANOSIDE, (1AR,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-HYDROXYOXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL

.BETA.-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-HYDROXYOXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, (1AR-(1A.ALPHA.,1B.BETA.,2.BETA.,5A.BETA.,6.BETA.,6A.ALPHA.))-

beta-D-Glucopyranoside, (1aR,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxyoxireno(4,5)cyclopenta(1,2-C)pyran-2-yl

beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxyoxireno(4,5)cyclopenta(1,2-C)pyran-2-yl, (1ar-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-

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	-	0.6427	64.27%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5361	53.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9649	96.49%
P-glycoprotein inhibitior	-	0.8983	89.83%
P-glycoprotein substrate	-	0.9324	93.24%
CYP3A4 substrate	+	0.5069	50.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8339	83.39%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.9281	92.81%
CYP2C19 inhibition	-	0.8353	83.53%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	-	0.8850	88.50%
CYP2C8 inhibition	-	0.8227	82.27%
CYP inhibitory promiscuity	-	0.8075	80.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9386	93.86%
Skin irritation	-	0.7954	79.54%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4725	47.25%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8662	86.62%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6339	63.39%
Acute Oral Toxicity (c)	III	0.3954	39.54%
Estrogen receptor binding	-	0.8173	81.73%
Androgen receptor binding	-	0.6896	68.96%
Thyroid receptor binding	-	0.5215	52.15%
Glucocorticoid receptor binding	-	0.7355	73.55%
Aromatase binding	+	0.5682	56.82%
PPAR gamma	+	0.5684	56.84%
Honey bee toxicity	-	0.6433	64.33%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6139	61.39%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.50%	86.92%
CHEMBL4040	P28482	MAP kinase ERK2	86.25%	83.82%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Arbutus unedo

Nuxia floribunda

Retzia capensis

Thunbergia grandiflora