Aloenin B

Details

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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

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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

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106533-41-9
AKOS040736387

2D Structure

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2D Structure of Aloenin B

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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 99.50% 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

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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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 6442939
NPASS NPC229468
LOTUS LTS0157592
wikiData Q105123099