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Ganoleucoin Z

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 483a247f-ab19-4a8d-8033-66f36c612bf4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (6R)-6-[(3S,4S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3-hydroxy-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22,24-25,32,41,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/t19-,22-,24-,25+,32-,34+,35+,36-,37+,38+/m1/s1
InChI Key AUIMRAJEISHKMP-IIYFVGFCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H52O13
Molecular Weight 716.80 g/mol
Exact Mass 716.34079171 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ganoleucoin Z

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9796 97.96%
Caco-2 - 0.8275 82.75%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8128 81.28%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6829 68.29%
BSEP inhibitior + 0.9302 93.02%
P-glycoprotein inhibitior + 0.7974 79.74%
P-glycoprotein substrate + 0.5979 59.79%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9137 91.37%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8950 89.50%
CYP2C19 inhibition - 0.9351 93.51%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition + 0.6328 63.28%
CYP inhibitory promiscuity - 0.9043 90.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7050 70.50%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9114 91.14%
Skin irritation + 0.7173 71.73%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5118 51.18%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9424 94.24%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9036 90.36%
Acute Oral Toxicity (c) III 0.4974 49.74%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding + 0.5255 52.55%
Glucocorticoid receptor binding + 0.7958 79.58%
Aromatase binding + 0.7458 74.58%
PPAR gamma + 0.7163 71.63%
Honey bee toxicity - 0.6936 69.36%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9937 99.37%

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
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.71% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.35% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.24% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.23% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.98% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 91.79% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.94% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.24% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.82% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 87.96% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 87.07% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.63% 94.62%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.25% 95.69%
CHEMBL5028 O14672 ADAM10 86.12% 97.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.09% 96.09%
CHEMBL238 Q01959 Dopamine transporter 86.04% 95.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.98% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.01% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.31% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.86% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.49% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 82.59% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.00% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.17% 90.17%

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 146684406
LOTUS LTS0002587
wikiData Q104918937