Thermolide A
| Internal ID | f7d1efde-b29a-476f-b57d-a4333f423e32 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(2S,4R,5S,6S,7S,9S)-9-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl]-2,6-dihydroxy-5,7-dimethyldecan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H51NO9/c1-14-9-16(3)27(38-28(36)20(7)29-25(34)13-22(32)12-23(14)33)17(4)10-15(2)26(35)19(6)24(11-18(5)30)37-21(8)31/h14-20,22-24,26-27,30,32-33,35H,9-13H2,1-8H3,(H,29,34)/t14-,15+,16-,17+,18+,19-,20-,22+,23+,24-,26+,27-/m1/s1 |
| InChI Key | HMYRAUOVQSYXLR-TXPIBJMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H51NO9 |
| Molecular Weight | 545.70 g/mol |
| Exact Mass | 545.35638220 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7618 | 76.18% |
| Caco-2 | - | 0.7980 | 79.80% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5491 | 54.91% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8639 | 86.39% |
| OATP1B3 inhibitior | + | 0.9009 | 90.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7400 | 74.00% |
| P-glycoprotein inhibitior | - | 0.4526 | 45.26% |
| P-glycoprotein substrate | + | 0.6550 | 65.50% |
| CYP3A4 substrate | + | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.6826 | 68.26% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.9404 | 94.04% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.7130 | 71.30% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4166 | 41.66% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5794 | 57.94% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5678 | 56.78% |
| Acute Oral Toxicity (c) | III | 0.4850 | 48.50% |
| Estrogen receptor binding | + | 0.6717 | 67.17% |
| Androgen receptor binding | + | 0.5641 | 56.41% |
| Thyroid receptor binding | - | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.5848 | 58.48% |
| Aromatase binding | + | 0.5994 | 59.94% |
| PPAR gamma | - | 0.4871 | 48.71% |
| Honey bee toxicity | - | 0.6689 | 66.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3972 | 39.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.27% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.48% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.34% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.31% | 90.08% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 83.71% | 94.55% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
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 | 71519415 |
| LOTUS | LTS0173039 |
| wikiData | Q75064437 |