PlantaeDB Logo
Login Sign-up

Ganoleucoin J

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

Top
Internal ID b7d0d13e-f06e-41e4-8b79-2e4e1e1a00d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E,6R)-6-[(4R,5R,7S,10S,12R,13R,14R,17R)-12-acetyloxy-4-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-7-hydroxy-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)COC(=O)CC(C)(CC(=O)O)O)C)O)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)[C@@]4(C)COC(=O)C[C@](C)(CC(=O)O)O)C)O)OC(=O)C)C)C
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/h11,19,22-24,32,40,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/b20-11+/t19-,22-,23+,24-,32+,34+,35+,36+,37+,38+/m1/s1
InChI Key IOWUVXAOWFISEL-PKNWOKOSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C38H52O13
Molecular Weight 716.80 g/mol
Exact Mass 716.34079171 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

Top
Ganoleucoin J
BDBM50104763

2D Structure

Top
2D Structure of Ganoleucoin J

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 - 0.8272 82.72%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8398 83.98%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6406 64.06%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior + 0.7924 79.24%
P-glycoprotein substrate + 0.6256 62.56%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9137 91.37%
CYP3A4 inhibition - 0.8919 89.19%
CYP2C9 inhibition - 0.9217 92.17%
CYP2C19 inhibition - 0.9508 95.08%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.9034 90.34%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity - 0.8909 89.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6757 67.57%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9101 91.01%
Skin irritation + 0.7774 77.74%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5574 55.74%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9337 93.37%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9290 92.90%
Acute Oral Toxicity (c) III 0.6879 68.79%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.7936 79.36%
Aromatase binding + 0.7360 73.60%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.6414 64.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9927 99.27%

Targets

Top

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 98.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.94% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.99% 97.79%
CHEMBL1914 P06276 Butyrylcholinesterase 95.68% 95.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.58% 95.69%
CHEMBL1937 Q92769 Histone deacetylase 2 93.87% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 92.63% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.79% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.51% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.33% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.00% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.13% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 88.26% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.15% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.64% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.06% 94.62%
CHEMBL5028 O14672 ADAM10 84.68% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.35% 91.07%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.34% 96.03%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.30% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.26% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.19% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.85% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.01% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.75% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.64% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.63% 89.50%

Plants that contains it

Top
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

Top
PubChem 122182460
LOTUS LTS0068069
wikiData Q77504011