Aloeresin A

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	2902ed00-4707-42aa-a2a1-86d981bce336
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
SMILES (Isomeric)	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI	InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1
InChI Key	QACRJXSXSVUOFZ-HINKZNOMSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₂₈O₁₁
Molecular Weight	540.50 g/mol
Exact Mass	540.16316171 g/mol
Topological Polar Surface Area (TPSA)	180.00 Å²
XlogP	1.00
Atomic LogP (AlogP)	1.42
H-Bond Acceptor	11
H-Bond Donor	5
Rotatable Bonds	7

Synonyms

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74545-79-2

Aloe resin A

Aloeresin A [MI]

UNII-73899319HU

73899319HU

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

4H-1-Benzopyran-4-one, 7-hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-

7-Hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one

2''-O-p-Coumaroylaloesin

CHEBI:81333

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.5601	56.01%
Caco-2	-	0.8742	87.42%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6183	61.83%
OATP2B1 inhibitior	-	0.5639	56.39%
OATP1B1 inhibitior	+	0.8406	84.06%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9517	95.17%
P-glycoprotein inhibitior	+	0.7000	70.00%
P-glycoprotein substrate	-	0.6070	60.70%
CYP3A4 substrate	+	0.6511	65.11%
CYP2C9 substrate	-	0.7961	79.61%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.8664	86.64%
CYP2C9 inhibition	-	0.8775	87.75%
CYP2C19 inhibition	-	0.9044	90.44%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.8699	86.99%
CYP2C8 inhibition	+	0.7079	70.79%
CYP inhibitory promiscuity	-	0.7766	77.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6917	69.17%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9166	91.66%
Skin irritation	-	0.8339	83.39%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	+	0.5282	52.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.7991	79.91%
Micronuclear	+	0.6074	60.74%
Hepatotoxicity	-	0.7416	74.16%
skin sensitisation	-	0.8968	89.68%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8440	84.40%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	+	0.7896	78.96%
Androgen receptor binding	+	0.7476	74.76%
Thyroid receptor binding	-	0.5144	51.44%
Glucocorticoid receptor binding	+	0.6742	67.42%
Aromatase binding	-	0.5675	56.75%
PPAR gamma	+	0.6743	67.43%
Honey bee toxicity	-	0.7453	74.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9768	97.68%

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	99.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.20%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.14%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.79%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.12%	96.95%
CHEMBL3194	P02766	Transthyretin	86.87%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.00%	95.50%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	83.25%	88.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.22%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.59%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.56%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.04%	91.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.01%	90.93%

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.