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Tenacissoside A

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 1f7c5944-2e91-41c3-846b-0354b5446df7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,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-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H74O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h11,23-24,26-41,43-44,49,52-55H,12-20H2,1-10H3/b21-11+/t23-,24-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,43+,44+,45+,46+,47+,48-/m1/s1
InChI Key WMJWIWLMIOMCKV-ZBEWABELSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74O19
Molecular Weight 955.10 g/mol
Exact Mass 954.48243013 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tenacissoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7377 73.77%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7463 74.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6803 68.03%
BSEP inhibitior + 0.9636 96.36%
P-glycoprotein inhibitior + 0.7519 75.19%
P-glycoprotein substrate + 0.6588 65.88%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.9109 91.09%
CYP2C9 inhibition - 0.7828 78.28%
CYP2C19 inhibition - 0.8771 87.71%
CYP2D6 inhibition - 0.9419 94.19%
CYP1A2 inhibition - 0.8397 83.97%
CYP2C8 inhibition + 0.6563 65.63%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6952 69.52%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.6059 60.59%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.6148 61.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7805 78.05%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7098 70.98%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5566 55.66%
Acute Oral Toxicity (c) I 0.5715 57.15%
Estrogen receptor binding + 0.8083 80.83%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding + 0.5784 57.84%
Glucocorticoid receptor binding + 0.7757 77.57%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.7963 79.63%
Honey bee toxicity - 0.6042 60.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9506 95.06%

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 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.82% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.66% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.49% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.88% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.54% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.73% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.05% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.99% 97.36%
CHEMBL2581 P07339 Cathepsin D 85.75% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.72% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 85.62% 92.98%
CHEMBL1937 Q92769 Histone deacetylase 2 84.87% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.13% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.39% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.26% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.84% 94.33%
CHEMBL237 P41145 Kappa opioid receptor 82.78% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.72% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.48% 91.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.42% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.80% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.45% 82.50%
CHEMBL5028 O14672 ADAM10 81.07% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.66% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.38% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.06% 97.50%

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.
Gongronemopsis tenacissima

Cross-Links

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PubChem 102186880
LOTUS LTS0207099
wikiData Q104399255