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Withalongolide 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 13e32b13-e2b3-4e19-9bbf-e6dfef609c15
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [(1S,2S,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1
InChI Key COBSTJNYJHEYIM-WQWZRYHASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O11S
Molecular Weight 584.70 g/mol
Exact Mass 584.22913326 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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CHEBI:69126
CHEMBL1934459
SCHEMBL11950388
DTXSID401108588
1350448-48-4
2,3-dihydro-19-hydroxy-3beta-O-sulfatewithaferin A
Q27137466
(3beta,4beta,5beta,6beta,22R)-4,19,27-trihydroxy-1,26-dioxo-5,6:22,26-diepoxyergost-24-en-3-yl hydrogen sulfate
Ergost-24-en-26-oic acid, 5,6-epoxy-4,19,22,27-tetrahydroxy-1-oxo-3-(sulfooxy)-, I -lactone, (3I(2),4I(2),5I(2),6I(2),22R)-

2D Structure

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2D Structure of Withalongolide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8810 88.10%
Caco-2 - 0.8395 83.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4940 49.40%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8298 82.98%
BSEP inhibitior + 0.7189 71.89%
P-glycoprotein inhibitior + 0.6319 63.19%
P-glycoprotein substrate + 0.6194 61.94%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 0.8229 82.29%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.8449 84.49%
CYP2C9 inhibition - 0.7486 74.86%
CYP2C19 inhibition - 0.7182 71.82%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.7220 72.20%
CYP2C8 inhibition + 0.5726 57.26%
CYP inhibitory promiscuity - 0.8630 86.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5770 57.70%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.9393 93.93%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.6102 61.02%
Human Ether-a-go-go-Related Gene inhibition - 0.4345 43.45%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5842 58.42%
skin sensitisation - 0.8445 84.45%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4590 45.90%
Acute Oral Toxicity (c) III 0.5427 54.27%
Estrogen receptor binding + 0.7367 73.67%
Androgen receptor binding + 0.7803 78.03%
Thyroid receptor binding - 0.6297 62.97%
Glucocorticoid receptor binding + 0.6858 68.58%
Aromatase binding + 0.7339 73.39%
PPAR gamma + 0.6168 61.68%
Honey bee toxicity - 0.6724 67.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9906 99.06%

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
CHEMBL204 P00734 Thrombin 93.52% 96.01%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.70% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 92.22% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.21% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.12% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.66% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.50% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.22% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.50% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.05% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.04% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.55% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.29% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.48% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.31% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.05% 95.83%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.56% 94.66%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.06% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.02% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.67% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 81.91% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.76% 93.56%
CHEMBL3837 P07711 Cathepsin L 81.05% 96.61%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.69% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.12% 97.79%

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 longifolia

Cross-Links

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PubChem 56926118
NPASS NPC203702
ChEMBL CHEMBL1934459
LOTUS LTS0066472
wikiData Q27137466