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Beesioside K

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 98aca711-f9dd-496a-aa7d-5c07d5345fa5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-hydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
SMILES (Canonical) CC(=O)OC1C2C3(CCC(O3)(OCC24CCC56CC57CCC(C(C7CCC6C4(C1O)C)(C)C)OC8C(C(C(CO8)O)O)O)C(C)(C)O)C
SMILES (Isomeric) CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@@H]1O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C
InChI InChI=1S/C37H58O11/c1-19(38)46-26-27-32(6)12-15-37(48-32,31(4,5)43)45-18-36(27)14-13-35-17-34(35)11-10-23(47-29-25(41)24(40)20(39)16-44-29)30(2,3)21(34)8-9-22(35)33(36,7)28(26)42/h20-29,39-43H,8-18H2,1-7H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,32+,33-,34-,35+,36+,37+/m1/s1
InChI Key QSNYUAFLCYWOJS-OBFRHMHYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H58O11
Molecular Weight 678.80 g/mol
Exact Mass 678.39791266 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEMBL4557251
QSNYUAFLCYWOJS-OBFRHMHYSA-
InChI=1/C37H58O11/c1-19(38)46-26-27-32(6)12-15-37(48-32,31(4,5)43)45-18-36(27)14-13-35-17-34(35)11-10-23(47-29-25(41)24(40)20(39)16-44-29)30(2,3)21(34)8-9-22(35)33(36,7)28(26)42/h20-29,39-43H,8-18H2,1-7H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,32+,33-,3

2D Structure

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2D Structure of Beesioside K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7384 73.84%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7255 72.55%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5738 57.38%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate - 0.5330 53.30%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.9010 90.10%
CYP2C9 inhibition - 0.8182 81.82%
CYP2C19 inhibition - 0.8353 83.53%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.8877 88.77%
CYP2C8 inhibition + 0.6741 67.41%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6180 61.80%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.6935 69.35%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7251 72.51%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6574 65.74%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5652 56.52%
Acute Oral Toxicity (c) I 0.5070 50.70%
Estrogen receptor binding + 0.5801 58.01%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding - 0.5760 57.60%
Glucocorticoid receptor binding + 0.6243 62.43%
Aromatase binding + 0.6614 66.14%
PPAR gamma + 0.6745 67.45%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9232 92.32%

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 98.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.44% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.46% 96.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 91.56% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.03% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.96% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.96% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.48% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.59% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.34% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.35% 91.07%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.10% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.04% 91.19%
CHEMBL5028 O14672 ADAM10 83.68% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.51% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.15% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.08% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.21% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.77% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.29% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.19% 95.89%

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.
Beesia calthifolia

Cross-Links

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PubChem 15908519
NPASS NPC215935
LOTUS LTS0146874
wikiData Q105227172