Talaromyolide C
| Internal ID | b9f14e1b-e05c-458c-b135-02b584b0699f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1S,6R,14R,17S,19R,22R)-10,17-dihydroxy-6,14,22-trimethyl-19-propan-2-yl-7,13,18,23-tetraoxahexacyclo[17.3.1.01,14.03,12.04,9.017,22]tricosa-3(12),4(9),10-trien-8-one |
| SMILES (Canonical) | CC1CC2=C(C(=CC3=C2CC45C6(CCC(O4)(OC6(CCC5(O3)C)O)C(C)C)C)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C(=CC3=C2C[C@@]45[C@]6(CC[C@@](O4)(O[C@]6(CC[C@]5(O3)C)O)C(C)C)C)O)C(=O)O1 |
| InChI | InChI=1S/C25H32O7/c1-13(2)23-8-6-21(4)24(31-23)12-16-15-10-14(3)29-20(27)19(15)17(26)11-18(16)30-22(24,5)7-9-25(21,28)32-23/h11,13-14,26,28H,6-10,12H2,1-5H3/t14-,21-,22-,23-,24+,25+/m1/s1 |
| InChI Key | CPIMWFAGEZLRFK-RYQUHBJDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | + | 0.5191 | 51.91% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7895 | 78.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8496 | 84.96% |
| OATP1B3 inhibitior | - | 0.2273 | 22.73% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5630 | 56.30% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | + | 0.6266 | 62.66% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.8832 | 88.32% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | + | 0.6125 | 61.25% |
| CYP2C8 inhibition | - | 0.5648 | 56.48% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8591 | 85.91% |
| Skin irritation | - | 0.6211 | 62.11% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4633 | 46.33% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8652 | 86.52% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5461 | 54.61% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.7494 | 74.94% |
| Thyroid receptor binding | + | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | + | 0.8421 | 84.21% |
| PPAR gamma | + | 0.7608 | 76.08% |
| Honey bee toxicity | - | 0.7847 | 78.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 | 99.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.91% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.74% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.48% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.63% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.26% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.84% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.04% | 80.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.53% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.30% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.65% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.76% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
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 | 146683235 |
| LOTUS | LTS0243725 |
| wikiData | Q104967569 |