14-Hydroxy-20-methoxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one
| Internal ID | 8b9f0cdf-df4a-41ce-b6d4-3c4943d2fc65 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14-hydroxy-20-methoxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O10/c1-22-13-12-19-24(38-2)16-8-3-6-14-23(33)15-7-4-9-17-25(18-10-5-11-20-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3-11,16-17,20,22-26,28-33,35-37H,12-15,18-19,21H2,1-2H3 |
| InChI Key | ANHCGTXOAYQDKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O10 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-20-methoxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/db28f4a0-821a-11ee-b2bb-4dc55f499438.jpg "2D Structure of 14-Hydroxy-20-methoxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7514 | 75.14% |
| Caco-2 | - | 0.8387 | 83.87% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7688 | 76.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8035 | 80.35% |
| P-glycoprotein inhibitior | + | 0.6200 | 62.00% |
| P-glycoprotein substrate | - | 0.7083 | 70.83% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.9330 | 93.30% |
| CYP2C19 inhibition | - | 0.9378 | 93.78% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.9327 | 93.27% |
| CYP2C8 inhibition | - | 0.6508 | 65.08% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7746 | 77.46% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8214 | 82.14% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7771 | 77.71% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6261 | 62.61% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | + | 0.7453 | 74.53% |
| Androgen receptor binding | + | 0.5783 | 57.83% |
| Thyroid receptor binding | - | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.6079 | 60.79% |
| Aromatase binding | - | 0.6507 | 65.07% |
| PPAR gamma | + | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6962 | 69.62% |
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 | 97.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.57% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.08% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.06% | 91.07% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.47% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.71% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.40% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.05% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 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 | 78098992 |
| LOTUS | LTS0168330 |
| wikiData | Q105096423 |