Aloinoside 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	06f6ff8a-a374-415a-ac3f-dbce90a28379
Taxonomy	Benzenoids > Anthracenes
IUPAC Name	(10S)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one
SMILES (Canonical)	CC1C(C(C(C(O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C5C(C(C(C(O5)CO)O)O)O)C=CC=C4O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O
InChI	InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16-,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
InChI Key	BUPDVJFRVYWYEV-PIVIZACJSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₃₂O₁₃
Molecular Weight	564.50 g/mol
Exact Mass	564.18429107 g/mol
Topological Polar Surface Area (TPSA)	227.00 Å²
XlogP	-1.20
Atomic LogP (AlogP)	-2.04
H-Bond Acceptor	13
H-Bond Donor	9
Rotatable Bonds	5

Synonyms

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Aloinoside

LYY9W25GAJ

56645-88-6

(10S)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)-10H-anthracen-9-one

(10S)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone

9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10S)-

UNII-LYY9W25GAJ

CHEBI:81331

C17779

Q27155270

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	-	0.5372	53.72%
Caco-2	-	0.9061	90.61%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6684	66.84%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	-	0.3824	38.24%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6129	61.29%
P-glycoprotein substrate	-	0.6772	67.72%
CYP3A4 substrate	+	0.6360	63.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.9550	95.50%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.9129	91.29%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.8948	89.48%
CYP2C8 inhibition	+	0.6117	61.17%
CYP inhibitory promiscuity	-	0.6991	69.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6759	67.59%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9209	92.09%
Skin irritation	-	0.8374	83.74%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	+	0.6836	68.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6868	68.68%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.5631	56.31%
skin sensitisation	-	0.9289	92.89%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5473	54.73%
Acute Oral Toxicity (c)	III	0.5567	55.67%
Estrogen receptor binding	+	0.7627	76.27%
Androgen receptor binding	+	0.6188	61.88%
Thyroid receptor binding	+	0.5203	52.03%
Glucocorticoid receptor binding	+	0.6053	60.53%
Aromatase binding	+	0.5712	57.12%
PPAR gamma	+	0.6686	66.86%
Honey bee toxicity	-	0.7967	79.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.8024	80.24%

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	99.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.67%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.91%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.41%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.19%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.69%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	85.17%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.02%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.04%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.93%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.16%	99.23%

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.