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Ganoleuconin I

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 c8f1c8b4-6173-4948-aa02-490217aa4325
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical) CC(CCC=C(CO)CO)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O
SMILES (Isomeric) C[C@H](CCC=C(CO)CO)[C@H]1C[C@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
InChI InChI=1S/C30H46O5/c1-18(8-7-9-19(16-31)17-32)21-14-25(35)30(6)20-10-11-23-27(2,3)24(34)12-13-28(23,4)26(20)22(33)15-29(21,30)5/h9,18,21,23,25,31-32,35H,7-8,10-17H2,1-6H3/t18-,21-,23+,25-,28+,29-,30-/m1/s1
InChI Key NCWPXHMUBMRCHV-KEMHIYJBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-((2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,11-dione
RefChem:142562
CHEMBL3594150
CHEBI:211570
BDBM50104762

2D Structure

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2D Structure of Ganoleuconin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.5350 53.50%
Blood Brain Barrier + 0.7629 76.29%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8135 81.35%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.8825 88.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5303 53.03%
BSEP inhibitior + 0.8306 83.06%
P-glycoprotein inhibitior - 0.4737 47.37%
P-glycoprotein substrate - 0.5253 52.53%
CYP3A4 substrate + 0.6757 67.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9016 90.16%
CYP2C9 inhibition - 0.8774 87.74%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9414 94.14%
CYP2C8 inhibition - 0.6204 62.04%
CYP inhibitory promiscuity - 0.8979 89.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.5224 52.24%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3726 37.26%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8170 81.70%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5913 59.13%
Acute Oral Toxicity (c) III 0.7132 71.32%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.6885 68.85%
Thyroid receptor binding + 0.6266 62.66%
Glucocorticoid receptor binding + 0.8217 82.17%
Aromatase binding + 0.7732 77.32%
PPAR gamma + 0.5245 52.45%
Honey bee toxicity - 0.7800 78.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9844 98.44%

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 95.39% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.95% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.74% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.08% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.22% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.99% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 87.40% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.21% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 86.61% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.37% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 86.10% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.16% 93.04%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.12% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.91% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.78% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.60% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.35% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 83.01% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.70% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.39% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.99% 97.25%
CHEMBL259 P32245 Melanocortin receptor 4 81.56% 95.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.95% 97.50%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.35% 96.03%

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 122182459
LOTUS LTS0234639
wikiData Q105177419