Aloesin

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	ccba1b73-70bc-41ad-8c87-5b0eac03a75f
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES (Canonical)	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)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)O)O
InChI	InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
InChI Key	HKIKAXXIWJHWLY-ZIIYPAMZSA-N
Popularity	44 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₂₂O₉
Molecular Weight	394.40 g/mol
Exact Mass	394.12638228 g/mol
Topological Polar Surface Area (TPSA)	154.00 Å²
XlogP	-1.30
Atomic LogP (AlogP)	-0.55
H-Bond Acceptor	9
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

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30861-27-9

Aloe resin B

Aloeresin B

Y27M69Y8ES

DTXSID80184877

4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-

NSC-631262

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one

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	+	0.5914	59.14%
Caco-2	-	0.8073	80.73%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6328	63.28%
OATP2B1 inhibitior	-	0.5667	56.67%
OATP1B1 inhibitior	+	0.8535	85.35%
OATP1B3 inhibitior	+	0.9740	97.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7642	76.42%
P-glycoprotein inhibitior	-	0.8266	82.66%
P-glycoprotein substrate	-	0.8142	81.42%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	0.5978	59.78%
CYP2D6 substrate	-	0.8331	83.31%
CYP3A4 inhibition	-	0.8015	80.15%
CYP2C9 inhibition	-	0.8741	87.41%
CYP2C19 inhibition	-	0.9096	90.96%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.7572	75.72%
CYP2C8 inhibition	-	0.7375	73.75%
CYP inhibitory promiscuity	-	0.8847	88.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7258	72.58%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9386	93.86%
Skin irritation	-	0.8260	82.60%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	+	0.6144	61.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5790	57.90%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.9001	90.01%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6603	66.03%
Acute Oral Toxicity (c)	III	0.4933	49.33%
Estrogen receptor binding	+	0.6097	60.97%
Androgen receptor binding	+	0.6328	63.28%
Thyroid receptor binding	-	0.7002	70.02%
Glucocorticoid receptor binding	+	0.5585	55.85%
Aromatase binding	-	0.6052	60.52%
PPAR gamma	+	0.5270	52.70%
Honey bee toxicity	-	0.8675	86.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8980	89.80%

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	98.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.37%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.16%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.23%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.34%	83.82%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.81%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.23%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

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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