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Marstomentoside F

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 d565ae17-b0ec-4ec4-89ca-3c832552b1fd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H86O22/c1-28-47(77-42-25-36(69-8)48(29(2)72-42)78-52-46(64)50(70-9)49(30(3)73-52)79-51-45(63)44(62)43(61)37(27-58)75-51)35(68-7)24-41(71-28)74-34-18-19-53(5)33(23-34)17-20-56(66)38(53)26-39(76-40(60)16-15-32-13-11-10-12-14-32)54(6)55(65,31(4)59)21-22-57(54,56)67/h10-17,28-31,34-39,41-52,58-59,61-67H,18-27H2,1-9H3/b16-15+/t28-,29-,30-,31+,34+,35+,36+,37-,38-,39-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-/m1/s1
InChI Key BKDNFSUKSZWGQG-RKEGMOTKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H86O22
Molecular Weight 1123.30 g/mol
Exact Mass 1122.56107437 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 22
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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(+)-Marstomentoside F

2D Structure

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2D Structure of Marstomentoside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8755 87.55%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8287 82.87%
OATP1B3 inhibitior + 0.8582 85.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9803 98.03%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.7439 74.39%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.8507 85.07%
CYP2C9 inhibition - 0.9047 90.47%
CYP2C19 inhibition - 0.9079 90.79%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8717 87.17%
CYP2C8 inhibition + 0.7772 77.72%
CYP inhibitory promiscuity - 0.9246 92.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6164 61.64%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.5277 52.77%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7966 79.66%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7848 78.48%
skin sensitisation - 0.9141 91.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9727 97.27%
Acute Oral Toxicity (c) I 0.4590 45.90%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding + 0.7622 76.22%
Thyroid receptor binding + 0.6810 68.10%
Glucocorticoid receptor binding + 0.8007 80.07%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.8319 83.19%
Honey bee toxicity - 0.6225 62.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9545 95.45%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.72% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.41% 96.00%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.69% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.82% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.25% 94.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.22% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.13% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.22% 94.08%
CHEMBL5028 O14672 ADAM10 90.40% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.95% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.58% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.40% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.01% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.62% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.20% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.92% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.86% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 82.13% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.70% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.02% 100.00%

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.
Marsdenia tomentosa

Cross-Links

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PubChem 162933717
LOTUS LTS0238014
wikiData Q104937519