Aloenin B

Details

• Internal ID: b9936645-1e34-4cde-9a06-677bf0f8bd70
• 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-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C34H38O17/c1-15-9-19(46-33-31(44)29(42)27(40)22(13-35)49-33)11-21(26(15)20-10-18(45-2)12-25(39)47-20)48-34-32(30(43)28(41)23(14-36)50-34)51-24(38)8-5-16-3-6-17(37)7-4-16/h3-12,22-23,27-37,40-44H,13-14H2,1-2H3/b8-5+/t22-,23-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
• InChI Key: IZBGWXJOIXZDBF-WLFSTHIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈O₁₇
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.21089974 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -1.05
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

• 106533-41-9
• AKOS040736387

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7415	74.15%
Caco-2	-	0.8785	87.85%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6228	62.28%
OATP2B1 inhibitior	+	0.5670	56.70%
OATP1B1 inhibitior	+	0.8670	86.70%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9079	90.79%
P-glycoprotein inhibitior	+	0.6640	66.40%
P-glycoprotein substrate	-	0.5819	58.19%
CYP3A4 substrate	+	0.6590	65.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.8800	88.00%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	+	0.7805	78.05%
CYP inhibitory promiscuity	-	0.7515	75.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7067	70.67%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9179	91.79%
Skin irritation	-	0.8640	86.40%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7103	71.03%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	-	0.8321	83.21%
skin sensitisation	-	0.8864	88.64%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8417	84.17%
Acute Oral Toxicity (c)	III	0.7160	71.60%
Estrogen receptor binding	+	0.7974	79.74%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.5400	54.00%
Glucocorticoid receptor binding	+	0.6722	67.22%
Aromatase binding	-	0.5248	52.48%
PPAR gamma	+	0.7050	70.50%
Honey bee toxicity	-	0.7254	72.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8847	88.47%

Targets

Proven Targets:

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	99.50%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.95%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.13%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.56%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.96%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.97%	96.21%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.25%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.44%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.46%	91.07%
CHEMBL3194	P02766	Transthyretin	88.75%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.87%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.51%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.77%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.58%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.20%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.08%	91.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.10%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.08%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.53%	89.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.51%	90.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.43%	97.36%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera

Cross-Links

• PubChem: 6442939
• NPASS: NPC229468
• LOTUS: LTS0157592
• wikiData: Q105123099