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Ganoleuconin N

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 7eefcba2-de06-44e8-a5bb-5224a9580f14
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
SMILES (Canonical) CC(CCC(C(C)(CO)O)OC(=O)C(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)CCC=C(C)C)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
SMILES (Isomeric) C[C@H](CC[C@@H]([C@@](C)(CO)O)OC(=O)/C(=C\CC1=C(C=CC(=C1)O)O)/CC/C=C(\C)/CCC=C(C)C)[C@H]2CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
InChI InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18-/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1
InChI Key XTKNDUKCUUVUEV-WYQVCHQDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H74O7
Molecular Weight 799.10 g/mol
Exact Mass 798.54345470 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 11.10
Atomic LogP (AlogP) 11.21
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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Ganoleuconin N
BDBM50104749

2D Structure

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2D Structure of Ganoleuconin N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.8440 84.40%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.9032 90.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior - 0.2496 24.96%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7568 75.68%
BSEP inhibitior + 0.9922 99.22%
P-glycoprotein inhibitior + 0.7809 78.09%
P-glycoprotein substrate + 0.7354 73.54%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8967 89.67%
CYP3A4 inhibition - 0.7155 71.55%
CYP2C9 inhibition - 0.6263 62.63%
CYP2C19 inhibition - 0.7483 74.83%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition + 0.5994 59.94%
CYP2C8 inhibition + 0.7931 79.31%
CYP inhibitory promiscuity - 0.8705 87.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6688 66.88%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.5645 56.45%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3612 36.12%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8901 89.01%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4998 49.98%
Estrogen receptor binding + 0.8266 82.66%
Androgen receptor binding + 0.7747 77.47%
Thyroid receptor binding + 0.5752 57.52%
Glucocorticoid receptor binding + 0.7677 76.77%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.7943 79.43%
Honey bee toxicity - 0.6458 64.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.98% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.30% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.93% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.76% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.48% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.32% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.02% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.74% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.73% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.04% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.81% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.59% 92.62%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.81% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.55% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 85.44% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.28% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.28% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.76% 89.00%
CHEMBL2535 P11166 Glucose transporter 80.96% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.69% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.23% 96.90%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.07% 90.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.04% 90.08%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.01% 96.12%

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 122182464
LOTUS LTS0195476
wikiData Q77370520