Mogroside II B

Details

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Internal ID 0d8de26a-0f42-4850-b69f-42a3faaccb76
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(C[C@H]([C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C
InChI InChI=1S/C42H72O14/c1-20(9-13-27(45)39(4,5)56-37-35(52)33(50)31(48)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)28(46)17-41(21,40)7)11-14-29(38(22,2)3)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,20-21,23-37,43-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1
InChI Key OMJOQOVMHUWPCF-VHLOEOCYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H72O14
Molecular Weight 801.00 g/mol
Exact Mass 800.49220697 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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CHEMBL228083
CHEBI:145196

2D Structure

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2D Structure of Mogroside II B

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 - 0.8771 87.71%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8487 84.87%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.8202 82.02%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate - 0.5131 51.31%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
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 + 0.6383 63.83%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7937 79.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8046 80.46%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7177 71.77%
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 - 0.7440 74.40%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.7745 77.45%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding - 0.5673 56.73%
Glucocorticoid receptor binding + 0.6607 66.07%
Aromatase binding + 0.6774 67.74%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.6975 69.75%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6500 65.00%
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 97.69% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.45% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.19% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.80% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.47% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.44% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.56% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.97% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.76% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.72% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.65% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.83% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.98% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.38% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL4208 P20618 Proteasome component C5 80.22% 90.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.20% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.15% 91.07%

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 44423068
LOTUS LTS0272300
wikiData Q105194351