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Telosmoside A16

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 2d6bf9a5-a9e6-4b95-99b0-36214ea43226
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,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-hydroxy-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/C67H112O29/c1-14-29(2)61(77)87-34(7)66(78)19-20-67(79)38-16-15-36-21-37(17-18-64(36,9)39(38)22-46(65(66,67)10)88-35(8)70)89-47-23-40(71)56(30(3)83-47)92-48-24-41(80-11)57(31(4)84-48)93-49-25-42(81-12)58(32(5)85-49)94-50-26-43(82-13)59(33(6)86-50)95-63-55(76)53(74)60(45(28-69)91-63)96-62-54(75)52(73)51(72)44(27-68)90-62/h29-34,36-60,62-63,68-69,71-76,78-79H,14-28H2,1-13H3/t29-,30-,31-,32-,33-,34+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,62+,63+,64+,65-,66-,67+/m1/s1
InChI Key QGZYLJUBJATVFW-BDZSRUBISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C67H112O29
Molecular Weight 1381.60 g/mol
Exact Mass 1380.72892753 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 29
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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(+)-Telosmoside A16

2D Structure

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2D Structure of Telosmoside A16

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 - 0.8648 86.48%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6867 68.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9364 93.64%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.7392 73.92%
CYP3A4 substrate + 0.7510 75.10%
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 + 0.6433 64.33%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6831 68.31%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.6532 65.32%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7413 74.13%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6158 61.58%
skin sensitisation - 0.9445 94.45%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9419 94.19%
Acute Oral Toxicity (c) I 0.3669 36.69%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7700 77.00%
Thyroid receptor binding + 0.6298 62.98%
Glucocorticoid receptor binding + 0.7998 79.98%
Aromatase binding + 0.7219 72.19%
PPAR gamma + 0.8409 84.09%
Honey bee toxicity - 0.5716 57.16%
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 99.27% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.12% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.21% 85.14%
CHEMBL1914 P06276 Butyrylcholinesterase 97.02% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.12% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 95.61% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.01% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.35% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.09% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.81% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.15% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.10% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.78% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 89.59% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.13% 96.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.00% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.97% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.60% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 88.31% 98.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.16% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 87.31% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.20% 97.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.17% 82.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.09% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.06% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.95% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.81% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.59% 91.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.53% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.34% 98.75%
CHEMBL204 P00734 Thrombin 83.04% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.02% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.86% 95.93%
CHEMBL5028 O14672 ADAM10 82.49% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.16% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.76% 97.53%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.63% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.62% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.45% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.16% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.48% 97.31%

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 163075031
LOTUS LTS0114499
wikiData Q105220812