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Ganoleuconin F

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 61bbfc76-59f8-4b72-8bf4-44edcb9ba669
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E,6R)-6-[(4R,5R,10S,12R,13R,14R,17R)-12-acetyloxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O9/c1-16(9-8-10-17(2)28(39)40)19-13-23(37)32(7)24-20(35)14-21-29(4,12-11-22(36)30(21,5)15-33)25(24)26(38)27(31(19,32)6)41-18(3)34/h10,16,19,21,27,33H,8-9,11-15H2,1-7H3,(H,39,40)/b17-10+/t16-,19-,21-,27+,29+,30+,31+,32+/m1/s1
InChI Key JBNSWBQCNNDILB-QFNXXQKWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O9
Molecular Weight 570.70 g/mol
Exact Mass 570.28288291 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.80
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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(E,6R)-6-[(4R,5R,10S,12R,13R,14R,17R)-12-acetyloxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
(6R)-6-((2S,6R,7R,11R,14R,15R,16R)-16-(Acetyloxy)-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methylhept-2-enoate
(6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-16-(Acetyloxy)-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate
(E,6R)-6-((4R,5R,10S,12R,13R,14R,17R)-12-acetyloxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid
RefChem:142559
CHEMBL3594147
CHEBI:212259
BDBM50104759

2D Structure

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2D Structure of Ganoleuconin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 - 0.7235 72.35%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.8189 81.89%
OATP1B3 inhibitior + 0.8878 88.78%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6114 61.14%
BSEP inhibitior + 0.8577 85.77%
P-glycoprotein inhibitior + 0.7751 77.51%
P-glycoprotein substrate - 0.5833 58.33%
CYP3A4 substrate + 0.6731 67.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9147 91.47%
CYP3A4 inhibition - 0.8078 80.78%
CYP2C9 inhibition - 0.9235 92.35%
CYP2C19 inhibition - 0.9501 95.01%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.7629 76.29%
CYP2C8 inhibition + 0.4457 44.57%
CYP inhibitory promiscuity - 0.8604 86.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6301 63.01%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9201 92.01%
Skin irritation + 0.7495 74.95%
Skin corrosion - 0.9628 96.28%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4451 44.51%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9478 94.78%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8623 86.23%
Acute Oral Toxicity (c) III 0.7374 73.74%
Estrogen receptor binding + 0.6794 67.94%
Androgen receptor binding + 0.7308 73.08%
Thyroid receptor binding + 0.5796 57.96%
Glucocorticoid receptor binding + 0.8226 82.26%
Aromatase binding + 0.7877 78.77%
PPAR gamma + 0.6378 63.78%
Honey bee toxicity - 0.7617 76.17%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9928 99.28%

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 98.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.24% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.34% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 91.72% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 90.51% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.43% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.03% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.57% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.41% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.43% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.40% 80.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.21% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.64% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.10% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.74% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 80.40% 93.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.33% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.12% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.06% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.05% 98.03%

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 122182456
LOTUS LTS0187941
wikiData Q105124462