Ganoleuconin H
| Internal ID | 74bad1a7-7b14-4c11-b7d1-b4bc98a8f0e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-18(8-7-9-19(16-31)17-32)20-10-13-29(5)26-21(33)14-23-27(2,3)24(35)11-12-28(23,4)25(26)22(34)15-30(20,29)6/h9,18,20,23,31-32H,7-8,10-17H2,1-6H3/t18-,20-,23+,28+,29+,30-/m1/s1 |
| InChI Key | WCLWCQITMZPHAW-HPVDZYFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Ganoleuconin H |
| BDBM50104761 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.5616 | 56.16% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.7244 | 72.44% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.8434 | 84.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5303 | 53.03% |
| BSEP inhibitior | + | 0.8740 | 87.40% |
| P-glycoprotein inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein substrate | - | 0.6052 | 60.52% |
| CYP3A4 substrate | + | 0.6570 | 65.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.9128 | 91.28% |
| CYP2C8 inhibition | - | 0.6481 | 64.81% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | - | 0.5712 | 57.12% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7742 | 77.42% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8295 | 82.95% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7185 | 71.85% |
| Acute Oral Toxicity (c) | III | 0.7339 | 73.39% |
| Estrogen receptor binding | + | 0.7282 | 72.82% |
| Androgen receptor binding | + | 0.7077 | 70.77% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.8180 | 81.80% |
| Aromatase binding | + | 0.7692 | 76.92% |
| PPAR gamma | + | 0.6105 | 61.05% |
| Honey bee toxicity | - | 0.7958 | 79.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 96.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.36% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.56% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.50% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.17% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.55% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.39% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.06% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.95% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.86% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.82% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.92% | 97.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.15% | 95.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.27% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122182458 |
| LOTUS | LTS0142338 |
| wikiData | Q77513984 |