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Telosmoside A2

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 f360abcc-c639-4582-9f25-677de282728d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H92O22/c1-13-25(2)49(62)71-29(6)54(63)18-19-55(64)33-15-14-31-20-32(16-17-52(31,8)34(33)21-38(53(54,55)9)72-30(7)57)73-39-22-35(65-10)45(26(3)68-39)75-40-23-36(66-11)46(27(4)69-40)76-51-44(61)48(67-12)47(28(5)70-51)77-50-43(60)42(59)41(58)37(24-56)74-50/h25-29,31-48,50-51,56,58-61,63-64H,13-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45-,46-,47-,48-,50+,51+,52+,53-,54-,55+/m1/s1
InChI Key XUNQSCJXAOZDJU-GDPZCHLTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H92O22
Molecular Weight 1105.30 g/mol
Exact Mass 1104.60802456 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 22
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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(-)-Telosmoside A2

2D Structure

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2D Structure of Telosmoside A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6831 68.31%
Caco-2 - 0.8684 86.84%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.8930 89.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9391 93.91%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.7184 71.84%
CYP3A4 substrate + 0.7506 75.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.7352 73.52%
CYP2C9 inhibition - 0.9028 90.28%
CYP2C19 inhibition - 0.9170 91.70%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.9166 91.66%
CYP2C8 inhibition + 0.6573 65.73%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7012 70.12%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7304 73.04%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9426 94.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9194 91.94%
Acute Oral Toxicity (c) II 0.3933 39.33%
Estrogen receptor binding + 0.8437 84.37%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding + 0.6214 62.14%
Glucocorticoid receptor binding + 0.8068 80.68%
Aromatase binding + 0.7030 70.30%
PPAR gamma + 0.8439 84.39%
Honey bee toxicity - 0.5797 57.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.8445 84.45%

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 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.48% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 97.47% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.58% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.20% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 95.01% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.40% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 94.36% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.37% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.11% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.42% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.28% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 89.10% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.04% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.04% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.01% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.13% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 87.80% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.72% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 87.53% 95.93%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.40% 97.53%
CHEMBL204 P00734 Thrombin 86.85% 96.01%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.78% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.46% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.24% 97.36%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.13% 92.86%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.21% 82.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.19% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.63% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.54% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.41% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.36% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.12% 91.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.12% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.98% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.67% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.55% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.55% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.25% 95.71%
CHEMBL2581 P07339 Cathepsin D 82.01% 98.95%
CHEMBL5028 O14672 ADAM10 81.40% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.90% 97.29%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.32% 95.36%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.29% 98.75%

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.
Telosma procumbens

Cross-Links

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PubChem 162921606
LOTUS LTS0239216
wikiData Q105342428