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Ganoleuconin P

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 cf7899c9-bd8f-4e46-8010-da6deb4518e2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H74O8/c1-32(2)13-11-14-33(3)15-12-16-35(18-19-36-29-37(52)20-21-40(36)53)46(57)59-31-51(10,58)44(56)22-17-34(4)38-23-28-50(9)45-39(24-27-49(38,50)8)48(7)26-25-43(55)47(5,6)42(48)30-41(45)54/h13,15,18,20-21,29,34,38,42,44,52-53,56,58H,11-12,14,16-17,19,22-28,30-31H2,1-10H3/b33-15+,35-18-/t34-,38-,42+,44+,48-,49-,50+,51-/m1/s1
InChI Key MWKCVDOKQBMXSE-BVTKDRHKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74O8
Molecular Weight 815.10 g/mol
Exact Mass 814.53836931 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 10.50
Atomic LogP (AlogP) 10.61
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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[(2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
((2R,3S,6R)-2,3-dihydroxy-2-methyl-6-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)heptyl) (2Z,5E)-2-(2-(2,5-dihydroxyphenyl)ethylidene)-6,10-dimethylundeca-5,9-dienoate
(2R,3S,6R)-2,3-Dihydroxy-2-methyl-6-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)heptyl (2Z,5E)-2-(2-(2,5-dihydroxyphenyl)ethylidene)-6,10-dimethylundeca-5,9-dienoic acid
(2R,3S,6R)-2,3-Dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]heptyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
RefChem:142566
CHEMBL3594157
CHEBI:207009
BDBM50104751

2D Structure

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2D Structure of Ganoleuconin P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.9131 91.31%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8030 80.30%
OATP1B3 inhibitior + 0.8145 81.45%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8318 83.18%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.7669 76.69%
P-glycoprotein substrate + 0.7231 72.31%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.8245 82.45%
CYP2C9 inhibition - 0.5888 58.88%
CYP2C19 inhibition - 0.6989 69.89%
CYP2D6 inhibition - 0.9205 92.05%
CYP1A2 inhibition + 0.6578 65.78%
CYP2C8 inhibition + 0.8098 80.98%
CYP inhibitory promiscuity - 0.8703 87.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6499 64.99%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.5664 56.64%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6719 67.19%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7596 75.96%
Acute Oral Toxicity (c) III 0.3689 36.89%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.7846 78.46%
Thyroid receptor binding + 0.5665 56.65%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.7693 76.93%
Honey bee toxicity - 0.6361 63.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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 99.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.48% 94.45%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.07% 95.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.29% 96.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.06% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.04% 99.15%
CHEMBL236 P41143 Delta opioid receptor 91.96% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.51% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.28% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.01% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.70% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.70% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.36% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.25% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.75% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.21% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.44% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 82.69% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 81.74% 93.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.04% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.25% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.10% 100.00%

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 122182466
LOTUS LTS0234056
wikiData Q77483893