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Ganoleucoin Y

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 e1c1d832-a0aa-417f-b99d-80960c707c4d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (6R)-6-[(3S,4S,5R,10S,12S,13R,14R,17R)-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3,12-dihydroxy-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/C36H50O12/c1-18(9-8-10-19(2)31(45)46)20-13-24(39)36(7)27-21(37)14-22-33(4,28(27)29(43)30(44)35(20,36)6)12-11-23(38)34(22,5)17-48-26(42)16-32(3,47)15-25(40)41/h10,18,20,22-23,30,38,44,47H,8-9,11-17H2,1-7H3,(H,40,41)(H,45,46)/t18-,20-,22-,23+,30-,32+,33+,34-,35+,36+/m1/s1
InChI Key LOMAZNWIDBIYLW-UXLUFUOLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O12
Molecular Weight 674.80 g/mol
Exact Mass 674.33022703 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ganoleucoin Y

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 - 0.8236 82.36%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8365 83.65%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6829 68.29%
BSEP inhibitior + 0.8976 89.76%
P-glycoprotein inhibitior + 0.7784 77.84%
P-glycoprotein substrate + 0.5468 54.68%
CYP3A4 substrate + 0.7148 71.48%
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 + 0.5726 57.26%
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 - 0.9147 91.47%
Skin irritation + 0.7173 71.73%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4748 47.48%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.9424 94.24%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8710 87.10%
Acute Oral Toxicity (c) III 0.4974 49.74%
Estrogen receptor binding + 0.7209 72.09%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.8009 80.09%
Aromatase binding + 0.7516 75.16%
PPAR gamma + 0.6943 69.43%
Honey bee toxicity - 0.7232 72.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
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 98.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 94.93% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.46% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.05% 95.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.38% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.99% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.85% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.10% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.97% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.95% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 87.27% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.15% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.12% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.89% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 85.86% 98.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.44% 96.09%
CHEMBL5028 O14672 ADAM10 85.27% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 83.66% 97.05%
CHEMBL238 Q01959 Dopamine transporter 83.17% 95.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.13% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.72% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.48% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.40% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.16% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.68% 97.50%
CHEMBL236 P41143 Delta opioid receptor 81.51% 99.35%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.89% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 80.85% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.68% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.47% 86.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.14% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.05% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684405
LOTUS LTS0113937
wikiData Q105154789