Isohomoarbutin

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	e441ac37-8bec-4a76-a43e-472e582cac96
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol
SMILES (Canonical)	CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric)	CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChI Key	XHEKEYHCIIMZRR-UJPOAAIJSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₈O₇
Molecular Weight	286.28 g/mol
Exact Mass	286.10525291 g/mol
Topological Polar Surface Area (TPSA)	120.00 Å²
XlogP	-0.40
Atomic LogP (AlogP)	-1.12
H-Bond Acceptor	7
H-Bond Donor	5
Rotatable Bonds	3

Synonyms

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25162-30-5

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol

beta-D-Glucopyranoside, 4-hydroxy-2-methylphenyl

SCHEMBL4367625

AKOS040761890

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	-	0.7883	78.83%
Caco-2	-	0.8126	81.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6869	68.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9684	96.84%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.9266	92.66%
CYP3A4 substrate	-	0.5277	52.77%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8226	82.26%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.8888	88.88%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.5911	59.11%
CYP inhibitory promiscuity	-	0.6397	63.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6897	68.97%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9450	94.50%
Skin irritation	-	0.8327	83.27%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5176	51.76%
Micronuclear	-	0.5382	53.82%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8377	83.77%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6708	67.08%
Acute Oral Toxicity (c)	III	0.7581	75.81%
Estrogen receptor binding	-	0.7775	77.75%
Androgen receptor binding	-	0.6949	69.49%
Thyroid receptor binding	-	0.5271	52.71%
Glucocorticoid receptor binding	-	0.6332	63.32%
Aromatase binding	-	0.7602	76.02%
PPAR gamma	-	0.5691	56.91%
Honey bee toxicity	-	0.8849	88.49%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4415	44.15%

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	94.29%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.53%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.18%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.83%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.61%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.57%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.50%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%

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.