Gloeophyllin K
| Internal ID | 79eeee4b-ed28-457a-a54d-76f4e1d16aa8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,2R)-2-[(3S,10S,13R,14R,15S)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C)C(=O)O)CO |
| SMILES (Isomeric) | C/C(=C\CC[C@H](C1C[C@@H]([C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)OC(=O)C)C(=O)O)/CO |
| InChI | InChI=1S/C32H50O6/c1-19(18-33)9-8-10-21(28(36)37)24-17-27(38-20(2)34)32(7)23-11-12-25-29(3,4)26(35)14-15-30(25,5)22(23)13-16-31(24,32)6/h9,21,24-27,33,35H,8,10-18H2,1-7H3,(H,36,37)/b19-9+/t21-,24?,25?,26+,27+,30-,31-,32-/m1/s1 |
| InChI Key | MIKGCHXKQAUUCC-RVXPUFNESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.6944 | 69.44% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9110 | 91.10% |
| OATP2B1 inhibitior | - | 0.7111 | 71.11% |
| OATP1B1 inhibitior | + | 0.7600 | 76.00% |
| OATP1B3 inhibitior | - | 0.2302 | 23.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5193 | 51.93% |
| BSEP inhibitior | + | 0.9288 | 92.88% |
| P-glycoprotein inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein substrate | - | 0.6359 | 63.59% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.7779 | 77.79% |
| CYP2C9 inhibition | - | 0.8355 | 83.55% |
| CYP2C19 inhibition | - | 0.9566 | 95.66% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.9121 | 91.21% |
| CYP2C8 inhibition | + | 0.5349 | 53.49% |
| CYP inhibitory promiscuity | - | 0.8058 | 80.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7100 | 71.00% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | + | 0.5949 | 59.49% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4703 | 47.03% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6664 | 66.64% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7770 | 77.70% |
| Acute Oral Toxicity (c) | III | 0.7676 | 76.76% |
| Estrogen receptor binding | + | 0.7090 | 70.90% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.5241 | 52.41% |
| Glucocorticoid receptor binding | + | 0.8196 | 81.96% |
| Aromatase binding | + | 0.7780 | 77.80% |
| PPAR gamma | + | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.7084 | 70.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.15% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.07% | 94.08% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 90.47% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.78% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.54% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.73% | 93.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.03% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.18% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.78% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.98% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.84% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682865 |
| LOTUS | LTS0008007 |
| wikiData | Q105165037 |