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Telosmoside A5

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 d671eb9a-1de9-49c1-b9ec-d899f796e33b
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-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-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/C61H102O26/c1-13-27(2)55(70)79-31(6)60(71)18-19-61(72)35-15-14-33-20-34(16-17-58(33,8)36(35)21-42(59(60,61)9)80-32(7)64)81-43-22-37(73-10)51(28(3)76-43)84-44-23-38(74-11)52(29(4)77-44)85-45-24-39(75-12)53(30(5)78-45)86-57-50(69)48(67)54(41(26-63)83-57)87-56-49(68)47(66)46(65)40(25-62)82-56/h27-31,33-54,56-57,62-63,65-69,71-72H,13-26H2,1-12H3/t27-,28-,29-,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46-,47+,48-,49-,50-,51-,52-,53-,54-,56+,57+,58+,59-,60-,61+/m1/s1
InChI Key YCZWHORKYINNSL-WYLYRBOZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H102O26
Molecular Weight 1251.40 g/mol
Exact Mass 1250.66593335 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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(+)-Telosmoside A5

2D Structure

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2D Structure of Telosmoside A5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5984 59.84%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6867 68.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.7056 70.56%
CYP3A4 substrate + 0.7498 74.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition - 0.9119 91.19%
CYP2C19 inhibition - 0.8908 89.08%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.6334 63.34%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6831 68.31%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.6532 65.32%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7419 74.19%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.9445 94.45%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) I 0.3669 36.69%
Estrogen receptor binding + 0.8267 82.67%
Androgen receptor binding + 0.7684 76.84%
Thyroid receptor binding + 0.6443 64.43%
Glucocorticoid receptor binding + 0.8027 80.27%
Aromatase binding + 0.7063 70.63%
PPAR gamma + 0.8426 84.26%
Honey bee toxicity - 0.5694 56.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.8107 81.07%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.14% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 95.75% 98.10%
CHEMBL220 P22303 Acetylcholinesterase 95.61% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.09% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.51% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.02% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.80% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.99% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 90.92% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.88% 97.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.40% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.38% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.12% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 90.00% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 89.53% 98.03%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 88.84% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.62% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.90% 92.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.76% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.64% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.15% 95.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.01% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.96% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.87% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.54% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.17% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.01% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 84.94% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.51% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.36% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.25% 97.53%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.16% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.45% 97.79%
CHEMBL204 P00734 Thrombin 82.40% 96.01%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.59% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.53% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.44% 91.24%
CHEMBL5028 O14672 ADAM10 81.40% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.00% 95.36%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.81% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%

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 162935563
LOTUS LTS0068852
wikiData Q105346622