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Physagulin 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 40a07278-0a64-4fec-8fcc-bac8e94e4927
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [2,16,17-trihydroxy-7,11-dimethyl-6-[1-[5-methyl-6-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3
InChI Key LBNOIKRBLYMNFW-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O15
Molecular Weight 722.80 g/mol
Exact Mass 722.31497088 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.05
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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CHEBI:185275
DTXSID901099936
[2,16,17-trihydroxy-7,11-dimethyl-6-[1-[5-methyl-6-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
148076-22-6
Ergosta-2,24-dien-26-oic acid, 15-(acetyloxy)-16,17-epoxy-28-(I(2)-D-glucopyranosyloxy)-5,6,14,22-tetrahydroxy-1-oxo-, I -lactone, (5I+/-,6I(2),14I(2),15I+/-,16I(2),17I+/-,22R)-

2D Structure

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2D Structure of Physagulin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6936 69.36%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7742 77.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.6922 69.22%
P-glycoprotein inhibitior + 0.7691 76.91%
P-glycoprotein substrate + 0.6860 68.60%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.8628 86.28%
CYP2C9 inhibition - 0.8510 85.10%
CYP2C19 inhibition - 0.9094 90.94%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8942 89.42%
CYP2C8 inhibition + 0.7529 75.29%
CYP inhibitory promiscuity - 0.9622 96.22%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6518 65.18%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.5366 53.66%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7032 70.32%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5502 55.02%
skin sensitisation - 0.9103 91.03%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7718 77.18%
Acute Oral Toxicity (c) I 0.6767 67.67%
Estrogen receptor binding + 0.7862 78.62%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding - 0.5665 56.65%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.6763 67.63%
PPAR gamma + 0.7450 74.50%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9450 94.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.65% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 94.68% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.71% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.46% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.38% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.21% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.19% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.50% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.59% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.47% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.85% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.79% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.67% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.02% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.47% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.53% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.41% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.95% 96.00%
CHEMBL2581 P07339 Cathepsin D 83.03% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.14% 97.36%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.13% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 81.34% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.67% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.53% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.22% 94.73%

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.
Physalis angulata

Cross-Links

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PubChem 131752708
LOTUS LTS0259358
wikiData Q105149485