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Ganoleucoin X

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 0c5886f1-c18a-41b8-8c77-c0b4ea837ffc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILES (Canonical) CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC(C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) C[C@H](CCC(C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C30H48O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,20-21,23,31,33,35-36H,8-16H2,1-7H3/t17-,18-,20-,21+,23?,27+,28+,29-,30?/m1/s1
InChI Key YDQPKDJGRUVFMW-QMYGOAEBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ganoleucoin X

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 - 0.5667 56.67%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8558 85.58%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior + 0.8762 87.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5867 58.67%
BSEP inhibitior + 0.8023 80.23%
P-glycoprotein inhibitior - 0.5486 54.86%
P-glycoprotein substrate + 0.5330 53.30%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.8774 87.74%
CYP2C9 inhibition - 0.8338 83.38%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.9347 93.47%
CYP2C8 inhibition + 0.4705 47.05%
CYP inhibitory promiscuity - 0.9354 93.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7409 74.09%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9410 94.10%
Skin irritation + 0.5638 56.38%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6639 66.39%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6973 69.73%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6270 62.70%
Acute Oral Toxicity (c) III 0.7680 76.80%
Estrogen receptor binding + 0.6654 66.54%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.6165 61.65%
Glucocorticoid receptor binding + 0.7548 75.48%
Aromatase binding + 0.6881 68.81%
PPAR gamma + 0.5709 57.09%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9852 98.52%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.31% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.31% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.11% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.36% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.19% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 86.51% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.44% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 85.79% 98.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.78% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 84.94% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.55% 91.24%
CHEMBL1977 P11473 Vitamin D receptor 84.21% 99.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.18% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.82% 92.78%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.79% 94.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.39% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.29% 93.56%
CHEMBL259 P32245 Melanocortin receptor 4 82.19% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.74% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.38% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.23% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.04% 94.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.84% 98.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.15% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.07% 93.03%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.07% 95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684404
LOTUS LTS0141149
wikiData Q105346931