1,2,14,22,23,35-Hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
| Internal ID | 6465b36e-6f83-47d1-a686-21a77b9a3766 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 1,2,14,22,23,35-hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H68O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-34,37-40,45-46,49-50,53-54H,13-28H2,1-4H3 |
| InChI Key | OHYKIDCHGZQVCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H68O14 |
| Molecular Weight | 821.00 g/mol |
| Exact Mass | 820.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,2,14,22,23,35-Hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/3581ec90-86ba-11ee-920e-f35365494483.jpg "2D Structure of 1,2,14,22,23,35-Hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5944 | 59.44% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7808 | 78.08% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | - | 0.2176 | 21.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | + | 0.7400 | 74.00% |
| P-glycoprotein substrate | - | 0.5610 | 56.10% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.9666 | 96.66% |
| CYP2C19 inhibition | - | 0.9358 | 93.58% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.9121 | 91.21% |
| CYP2C8 inhibition | - | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.9970 | 99.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6516 | 65.16% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.5432 | 54.32% |
| Skin corrosion | - | 0.9002 | 90.02% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6625 | 66.25% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7389 | 73.89% |
| Acute Oral Toxicity (c) | III | 0.4357 | 43.57% |
| Estrogen receptor binding | + | 0.8346 | 83.46% |
| Androgen receptor binding | + | 0.7480 | 74.80% |
| Thyroid receptor binding | + | 0.5340 | 53.40% |
| Glucocorticoid receptor binding | + | 0.6879 | 68.79% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.7510 | 75.10% |
| Honey bee toxicity | - | 0.6859 | 68.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 96.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.75% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.74% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.49% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.64% | 97.25% |
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 | 75082784 |
| LOTUS | LTS0050648 |
| wikiData | Q104193380 |