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Telosmoside A8

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 bc88019c-020a-4c1e-852c-0d96772f602e
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,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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/C54H90O21/c1-12-25(2)49(61)69-29(6)53(62)17-18-54(63)33-14-13-31-19-32(15-16-51(31,8)34(33)20-39(52(53,54)9)70-30(7)56)71-40-21-35(57)46(26(3)66-40)73-41-22-36(64-10)47(27(4)67-41)74-42-23-37(65-11)48(28(5)68-42)75-50-45(60)44(59)43(58)38(24-55)72-50/h25-29,31-48,50,55,57-60,62-63H,12-24H2,1-11H3/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+/m1/s1
InChI Key BDGKNUOFJHLJRW-CLAUFZIFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H90O21
Molecular Weight 1075.30 g/mol
Exact Mass 1074.59745988 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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(-)-Telosmoside A8

2D Structure

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2D Structure of Telosmoside A8

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 - 0.8688 86.88%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8521 85.21%
OATP1B3 inhibitior + 0.8930 89.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9354 93.54%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.7269 72.69%
CYP3A4 substrate + 0.7489 74.89%
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 + 0.6065 60.65%
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 - 0.9015 90.15%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7449 74.49%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5908 59.08%
skin sensitisation - 0.9426 94.26%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9071 90.71%
Acute Oral Toxicity (c) II 0.3933 39.33%
Estrogen receptor binding + 0.8540 85.40%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.6031 60.31%
Glucocorticoid receptor binding + 0.8070 80.70%
Aromatase binding + 0.7205 72.05%
PPAR gamma + 0.8481 84.81%
Honey bee toxicity - 0.5831 58.31%
Biodegradation - 0.7750 77.50%
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%
CHEMBL220 P22303 Acetylcholinesterase 97.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.82% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.32% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 96.17% 95.00%
CHEMBL237 P41145 Kappa opioid receptor 95.66% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.01% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.16% 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%
CHEMBL5255 O00206 Toll-like receptor 4 89.67% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.42% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.97% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.60% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.40% 95.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.17% 96.21%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 87.13% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.13% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.20% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 86.10% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.00% 82.50%
CHEMBL204 P00734 Thrombin 85.96% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.06% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.78% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.59% 91.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.44% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.23% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.02% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.67% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.55% 97.53%
CHEMBL5028 O14672 ADAM10 82.49% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.44% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.44% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 82.38% 95.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.63% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.16% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.88% 96.90%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.05% 95.36%

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 163046282
LOTUS LTS0190383
wikiData Q104924021