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Mycaloside G

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 2c45d8b9-f27b-403d-8897-0a8b82035556
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,4R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-17-[(2R)-1-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H82O23/c1-20(2)6-5-7-21(15-51)25-14-26(55)32-22-8-9-24-33(57)28(11-13-49(24,3)23(22)10-12-50(25,32)4)67-47-41(65)43(42(31(18-54)70-47)71-45-39(63)37(61)35(59)29(16-52)68-45)72-48-44(34(58)27(56)19-66-48)73-46-40(64)38(62)36(60)30(17-53)69-46/h9,20-23,25,27-48,51-54,56-65H,5-8,10-19H2,1-4H3/t21-,22+,23-,25+,27+,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47+,48-,49+,50+/m0/s1
InChI Key IJPWIQIOFWYNHK-PBEIORKZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O23
Molecular Weight 1051.20 g/mol
Exact Mass 1050.52468886 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -3.55
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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CHEMBL510911

2D Structure

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2D Structure of Mycaloside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8258 82.58%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior - 0.3515 35.15%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9413 94.13%
P-glycoprotein inhibitior + 0.7324 73.24%
P-glycoprotein substrate + 0.6572 65.72%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.9446 94.46%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.6440 64.40%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.5396 53.96%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6785 67.85%
Human Ether-a-go-go-Related Gene inhibition + 0.7867 78.67%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7498 74.98%
skin sensitisation - 0.9029 90.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9412 94.12%
Acute Oral Toxicity (c) III 0.6642 66.42%
Estrogen receptor binding + 0.8759 87.59%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding - 0.5393 53.93%
Glucocorticoid receptor binding + 0.6157 61.57%
Aromatase binding + 0.6266 62.66%
PPAR gamma + 0.7667 76.67%
Honey bee toxicity - 0.6652 66.52%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9477 94.77%

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 98.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.76% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.46% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.66% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.93% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.82% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.20% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.97% 97.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.02% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 86.89% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.87% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.35% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 83.68% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.10% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.85% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.48% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.04% 95.83%
CHEMBL2514 O95665 Neurotensin receptor 2 81.57% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.43% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.71% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.38% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.35% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 21581798
LOTUS LTS0092807
wikiData Q105114057