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Beesioside III

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 c90ba8e0-90a7-4016-9365-731305f3a17d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2O)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C7(CCC(O7)C(C)(C)O)C)O
SMILES (Isomeric) CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]2O)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C7(CCC(O7)C(C)(C)O)C)O
InChI InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33?,34-,35-,36-,37+/m1/s1
InChI Key FRLGNHGNKSPOGU-LYRNJPNDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O11
Molecular Weight 680.90 g/mol
Exact Mass 680.41356273 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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98046-82-3

2D Structure

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2D Structure of Beesioside III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8514 85.14%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7820 78.20%
OATP2B1 inhibitior - 0.7277 72.77%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior - 0.6925 69.25%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate - 0.5061 50.61%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.7969 79.69%
CYP2C9 inhibition - 0.8020 80.20%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.6802 68.02%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.6781 67.81%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3966 39.66%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7591 75.91%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6863 68.63%
Acute Oral Toxicity (c) I 0.5342 53.42%
Estrogen receptor binding + 0.5677 56.77%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding - 0.5872 58.72%
Glucocorticoid receptor binding + 0.6458 64.58%
Aromatase binding + 0.6680 66.80%
PPAR gamma + 0.6803 68.03%
Honey bee toxicity - 0.6232 62.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9507 95.07%

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 98.15% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.68% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.43% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.49% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.67% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 92.36% 97.47%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.22% 87.67%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.19% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.06% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.87% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 89.80% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.95% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.12% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.99% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.81% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.40% 97.28%
CHEMBL204 P00734 Thrombin 85.27% 96.01%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.00% 95.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.73% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.49% 89.34%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.45% 95.58%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.38% 95.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.02% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.87% 98.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.66% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.63% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.56% 92.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.90% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.73% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.62% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.18% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.06% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 81.58% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.41% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.71% 83.57%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.62% 92.78%

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.
Actaea vaginata
Beesia calthifolia

Cross-Links

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PubChem 21637572
NPASS NPC31102
LOTUS LTS0067419
wikiData Q105000236