7-O-Methylaloeresin 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	8e6030c4-db8a-4081-a227-a5e2f47fa508
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-methoxy-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)OC
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)OC
InChI	InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6+/t21-,25-,26+,28+,29-/m1/s1
InChI Key	WRLXHKDQSQMWSH-ZTUNSOAWSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₃₀O₁₁
Molecular Weight	554.50 g/mol
Exact Mass	554.17881177 g/mol
Topological Polar Surface Area (TPSA)	169.00 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.73
H-Bond Acceptor	11
H-Bond Donor	4
Rotatable Bonds	8

Synonyms

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329361-25-3

O-Methylaloeresin A, 7-

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

O-MethylaloeresinA,7-

CHEMBL5193045

HY-N2214

AKOS037515157

PD125676

CS-0019533

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	+	0.5643	56.43%
Caco-2	-	0.8291	82.91%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5142	51.42%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.8318	83.18%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9458	94.58%
P-glycoprotein inhibitior	+	0.8165	81.65%
P-glycoprotein substrate	-	0.5096	50.96%
CYP3A4 substrate	+	0.6666	66.66%
CYP2C9 substrate	-	0.7964	79.64%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.8733	87.33%
CYP2C9 inhibition	-	0.8998	89.98%
CYP2C19 inhibition	-	0.9255	92.55%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.9010	90.10%
CYP2C8 inhibition	+	0.7497	74.97%
CYP inhibitory promiscuity	-	0.8251	82.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9296	92.96%
Skin irritation	-	0.8391	83.91%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	+	0.5282	52.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.8046	80.46%
Micronuclear	+	0.5874	58.74%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.9077	90.77%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8745	87.45%
Acute Oral Toxicity (c)	III	0.5625	56.25%
Estrogen receptor binding	+	0.8117	81.17%
Androgen receptor binding	+	0.7675	76.75%
Thyroid receptor binding	+	0.5277	52.77%
Glucocorticoid receptor binding	+	0.7268	72.68%
Aromatase binding	-	0.5665	56.65%
PPAR gamma	+	0.7219	72.19%
Honey bee toxicity	-	0.7113	71.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9558	95.58%

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	99.39%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.32%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.39%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.07%	96.00%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.48%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.21%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.73%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.51%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.25%	95.89%
CHEMBL3194	P02766	Transthyretin	85.70%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.10%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.91%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.28%	93.99%

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.