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Marsdenoside H

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 2c48f0c5-bb08-4ce0-9bb1-72e043892642
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] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O19/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/h21,23-24,26-41,43-44,49,52-55H,11-20H2,1-10H3/t21?,23-,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 MLBXHLPLQLRNTN-MALHCKPXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O19
Molecular Weight 957.10 g/mol
Exact Mass 956.49808019 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.85
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Marsdenoside H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6390 63.90%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6944 69.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9198 91.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9106 91.06%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.6800 68.00%
CYP3A4 substrate + 0.7432 74.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.7651 76.51%
CYP2C9 inhibition - 0.7847 78.47%
CYP2C19 inhibition - 0.8316 83.16%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.8530 85.30%
CYP2C8 inhibition + 0.6665 66.65%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7188 71.88%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.6930 69.30%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7643 76.43%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9161 91.61%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6355 63.55%
Acute Oral Toxicity (c) I 0.3383 33.83%
Estrogen receptor binding + 0.8180 81.80%
Androgen receptor binding + 0.7444 74.44%
Thyroid receptor binding + 0.5698 56.98%
Glucocorticoid receptor binding + 0.7691 76.91%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.8048 80.48%
Honey bee toxicity - 0.6278 62.78%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9045 90.45%

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 98.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.85% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.83% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.68% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 91.21% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.34% 96.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.21% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.08% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.63% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.58% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.13% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.19% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.14% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.07% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.85% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.81% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.32% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.93% 97.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.93% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 83.87% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.80% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.31% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.25% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.90% 97.14%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.87% 95.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.80% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.67% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.25% 96.21%
CHEMBL5028 O14672 ADAM10 82.22% 97.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.07% 92.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.06% 94.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.34% 91.65%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.21% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.73% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.68% 86.33%

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 101743841
LOTUS LTS0260020
wikiData Q105166471