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Mogroside III

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 6f5df8d4-0424-4c1d-ade7-8ef25b9f0813
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C
InChI InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)67-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-42-39(59)36(56)33(53)26(19-50)64-42/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46+,47-,48+/m1/s1
InChI Key KYVIPFHNYCKOMQ-YMRJDYICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O19
Molecular Weight 963.20 g/mol
Exact Mass 962.54503038 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.06
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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130567-83-8
UNII-99LVR5N10I
99LVR5N10I
beta-D-Glucopyranoside, (3beta,9beta,10alpha,11alpha,24R)-3-(beta-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl 6-o-beta-D-glucopyranosyl-
Mogroside-III
SCHEMBL17483174
HY-N0500
AKOS040760033
AC-34449
MS-31806
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Mogroside III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7448 74.48%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.5348 53.48%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.6589 65.89%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8494 84.94%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7104 71.04%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7007 70.07%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7125 71.25%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.7906 79.06%
Honey bee toxicity - 0.6960 69.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9262 92.62%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.58% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.22% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.76% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.03% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.66% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.30% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.34% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.95% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.42% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.36% 95.93%
CHEMBL1977 P11473 Vitamin D receptor 85.00% 99.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.65% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.51% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.14% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.13% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.13% 100.00%
CHEMBL1871 P10275 Androgen Receptor 82.40% 96.43%
CHEMBL5028 O14672 ADAM10 82.13% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.26% 97.79%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.23% 94.78%
CHEMBL1873 P00750 Tissue-type plasminogen activator 81.20% 93.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.34% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.31% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.00% 94.00%

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.
Siraitia grosvenorii

Cross-Links

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PubChem 24720988
LOTUS LTS0122958
wikiData Q27272227