Talaromyolide D
| Internal ID | c67c745e-8c72-4976-9983-e4a51de12b20 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (2R,7aR,11R,11aR)-5-hydroxy-11-[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-2,7a,11-trimethyl-2,8,9,10,11a,12-hexahydro-1H-pyrano[4,3-a]xanthen-4-one |
| SMILES (Canonical) | CC1CC2=C(C(=CC3=C2CC4C(CCCC4(O3)C)(C)C5CC(C5(C)C)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C(=CC3=C2C[C@@H]4[C@@](CCC[C@]4(O3)C)(C)[C@H]5C[C@H](C5(C)C)O)O)C(=O)O1 |
| InChI | InChI=1S/C25H34O5/c1-13-9-15-14-10-19-24(4,18-12-20(27)23(18,2)3)7-6-8-25(19,5)30-17(14)11-16(26)21(15)22(28)29-13/h11,13,18-20,26-27H,6-10,12H2,1-5H3/t13-,18+,19-,20-,24-,25-/m1/s1 |
| InChI Key | KVWHDTKSQUQVHQ-HBGMBDIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (2R,7aR,11R,11aR)-5-hydroxy-11-[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-2,7a,11-trimethyl-2,8,9,10,11a,12-hexahydro-1H-pyrano[4,3-a]xanthen-4-one |
| (2R,7aR,11R,11aR)-5-hydroxy-11-((1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl)-2,7a,11-trimethyl-2,8,9,10,11a,12-hexahydro-1H-pyrano(4,3-a)xanthen-4-one |
| RefChem:187266 |
| CHEMBL5176857 |
| CHEBI:209962 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5735 | 57.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8301 | 83.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | + | 0.9099 | 90.99% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | - | 0.6148 | 61.48% |
| P-glycoprotein substrate | - | 0.7366 | 73.66% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | + | 0.8167 | 81.67% |
| CYP2D6 substrate | - | 0.8129 | 81.29% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.8663 | 86.63% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.7078 | 70.78% |
| CYP2C8 inhibition | - | 0.5802 | 58.02% |
| CYP inhibitory promiscuity | - | 0.9452 | 94.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6655 | 66.55% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4668 | 46.68% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7706 | 77.06% |
| Acute Oral Toxicity (c) | III | 0.4239 | 42.39% |
| Estrogen receptor binding | + | 0.6851 | 68.51% |
| Androgen receptor binding | + | 0.6721 | 67.21% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.8169 | 81.69% |
| Aromatase binding | + | 0.7810 | 78.10% |
| PPAR gamma | + | 0.6550 | 65.50% |
| Honey bee toxicity | - | 0.7950 | 79.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 99.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.67% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.49% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.76% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.29% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.93% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.00% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683236 |
| LOTUS | LTS0067001 |
| wikiData | Q105146767 |