20-hydroxylucidenic acid F
| Internal ID | 04683888-c033-4bd6-a037-f0d9adbe4838 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-hydroxy-4-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | CC1(C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C(C)(CCC(=O)O)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1CC(=O)C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4C(C)(CCC(=O)O)O)C)C)(C)C |
| InChI | InChI=1S/C27H36O7/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5,34)10-8-20(32)33/h16-17,34H,7-13H2,1-6H3,(H,32,33)/t16-,17-,24-,25+,26?,27-/m0/s1 |
| InChI Key | RHUOPMPJXWNRKL-VFTKYELVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 4-hydroxy-4-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| 4-Hydroxy-4-((2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)pentanoate |
| 4-hydroxy-4-((5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid |
| 4-Hydroxy-4-[(2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoate |
| 20-Hydroxylucidenate F |
| RefChem:89580 |
| 852567-72-7 |
| CHEBI:202651 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5809 | 58.09% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.6304 | 63.04% |
| P-glycoprotein inhibitior | - | 0.5058 | 50.58% |
| P-glycoprotein substrate | - | 0.7368 | 73.68% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9104 | 91.04% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | + | 0.5587 | 55.87% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6491 | 64.91% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7126 | 71.26% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8617 | 86.17% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6319 | 63.19% |
| Androgen receptor binding | + | 0.6351 | 63.51% |
| Thyroid receptor binding | + | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.6920 | 69.20% |
| PPAR gamma | + | 0.6452 | 64.52% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.79% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.78% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.97% | 85.14% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.92% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.14% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.45% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.05% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.48% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 82.62% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.67% | 98.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 11454258 |
| LOTUS | LTS0151470 |
| wikiData | Q77372659 |