14,16-Dihydroxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one
| Internal ID | 804da4fc-cf24-4ea6-976f-5d1ceb0b1e24 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14,16-dihydroxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h5-6,8-12,14,16,18,21-25,27-33,35-37H,2-4,7,13,15,17,19-20H2,1H3 |
| InChI Key | HUEUKSNRFPKEMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O10 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 14,16-Dihydroxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9df57d50-7f41-11ee-bd4d-dd46358a4497.jpg "2D Structure of 14,16-Dihydroxy-24-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6792 | 67.92% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8586 | 85.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8289 | 82.89% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7308 | 73.08% |
| P-glycoprotein inhibitior | - | 0.4335 | 43.35% |
| P-glycoprotein substrate | - | 0.7047 | 70.47% |
| CYP3A4 substrate | + | 0.6788 | 67.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.9040 | 90.40% |
| CYP2C9 inhibition | - | 0.9378 | 93.78% |
| CYP2C19 inhibition | - | 0.8969 | 89.69% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8962 | 89.62% |
| CYP2C8 inhibition | + | 0.4917 | 49.17% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7771 | 77.71% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.7298 | 72.98% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6824 | 68.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8196 | 81.96% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7343 | 73.43% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7217 | 72.17% |
| Acute Oral Toxicity (c) | III | 0.5676 | 56.76% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.6383 | 63.83% |
| Thyroid receptor binding | - | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | - | 0.4912 | 49.12% |
| Aromatase binding | - | 0.5881 | 58.81% |
| PPAR gamma | - | 0.5516 | 55.16% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7830 | 78.30% |
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 | 96.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.62% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.32% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.40% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.49% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.93% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.50% | 97.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.87% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
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 | 162859994 |
| LOTUS | LTS0252751 |
| wikiData | Q105110518 |