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Alloside B

Table of Contents

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 2e245c35-60b0-4d4b-a6c6-1a04ba7780bb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-[[(10R,13S,16R,17R)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(C(CC(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) C[C@@H]([C@H]1[C@@H](CC2[C@@]1(CCC3C2CC=C4[C@@]3(C(CC(C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(CCC(C)C)O
InChI InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20?,21?,22?,23?,24?,25-,26-,27-,28?,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39+/m1/s1
InChI Key JPJDIOVDAAVUNF-VQEDGKDMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66O14
Molecular Weight 758.90 g/mol
Exact Mass 758.44525677 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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142735-55-5
beta-D-Galactopyranoside, (1-beta,3-beta,16-beta,22S)-1-(beta-D-glucopyranosyloxy)-3,22-dihydroxycholest-5-en-16-yl
DTXSID10931614
16-(Hexopyranosyloxy)-3,22-dihydroxycholest-5-en-1-yl hexopyranoside

2D Structure

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2D Structure of Alloside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8933 89.33%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5812 58.12%
P-glycoprotein inhibitior + 0.6847 68.47%
P-glycoprotein substrate + 0.5512 55.12%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.6580 65.80%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.8307 83.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7543 75.43%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6675 66.75%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9052 90.52%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.7344 73.44%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding - 0.5890 58.90%
Glucocorticoid receptor binding - 0.5550 55.50%
Aromatase binding + 0.6360 63.60%
PPAR gamma + 0.6539 65.39%
Honey bee toxicity - 0.6891 68.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9262 92.62%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.54% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.39% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.72% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.34% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.20% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.46% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.56% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.79% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.64% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.57% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.57% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 87.20% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.19% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 85.98% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.64% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 85.15% 98.10%
CHEMBL3401 O75469 Pregnane X receptor 84.26% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.90% 89.67%

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.
Allium stipitatum

Cross-Links

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PubChem 3072500
LOTUS LTS0105238
wikiData Q82907178