[18-Hydroxy-7,19-dimethyl-2-(3-methylhexa-3,5-dienyl)-20-methylidene-22-oxo-1-oxacyclodocosa-4,6,12,14,16-pentaen-8-yl] dihydrogen phosphate
| Internal ID | 5ca6ac58-35dc-43fe-af54-712d0d2d7b2a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [18-hydroxy-7,19-dimethyl-2-(3-methylhexa-3,5-dienyl)-20-methylidene-22-oxo-1-oxacyclodocosa-4,6,12,14,16-pentaen-8-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC1C(C=CC=CC=CCCCC(C(=CC=CCC(OC(=O)CC1=C)CCC(=CC=C)C)C)OP(=O)(O)O)O |
| SMILES (Isomeric) | CC1C(C=CC=CC=CCCCC(C(=CC=CCC(OC(=O)CC1=C)CCC(=CC=C)C)C)OP(=O)(O)O)O |
| InChI | InChI=1S/C31H45O7P/c1-6-16-24(2)21-22-28-18-15-14-17-25(3)30(38-39(34,35)36)20-13-11-9-7-8-10-12-19-29(32)27(5)26(4)23-31(33)37-28/h6-10,12,14-17,19,27-30,32H,1,4,11,13,18,20-23H2,2-3,5H3,(H2,34,35,36) |
| InChI Key | DRXGPYFQEKBQBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H45O7P |
| Molecular Weight | 560.70 g/mol |
| Exact Mass | 560.29029077 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [18-Hydroxy-7,19-dimethyl-2-(3-methylhexa-3,5-dienyl)-20-methylidene-22-oxo-1-oxacyclodocosa-4,6,12,14,16-pentaen-8-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/20ff1700-8700-11ee-bbdc-b72b98b11135.jpg "2D Structure of [18-Hydroxy-7,19-dimethyl-2-(3-methylhexa-3,5-dienyl)-20-methylidene-22-oxo-1-oxacyclodocosa-4,6,12,14,16-pentaen-8-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6701 | 67.01% |
| Caco-2 | - | 0.8039 | 80.39% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7461 | 74.61% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9772 | 97.72% |
| P-glycoprotein inhibitior | + | 0.8260 | 82.60% |
| P-glycoprotein substrate | + | 0.5867 | 58.67% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 0.8552 | 85.52% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | + | 0.5282 | 52.82% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.7142 | 71.42% |
| CYP2D6 inhibition | - | 0.8725 | 87.25% |
| CYP1A2 inhibition | - | 0.7376 | 73.76% |
| CYP2C8 inhibition | + | 0.6226 | 62.26% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7886 | 78.86% |
| Carcinogenicity (trinary) | Non-required | 0.6515 | 65.15% |
| Eye corrosion | - | 0.9413 | 94.13% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | - | 0.6940 | 69.40% |
| Skin corrosion | - | 0.8886 | 88.86% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8450 | 84.50% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.7894 | 78.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.5793 | 57.93% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | - | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.6696 | 66.96% |
| Aromatase binding | - | 0.5608 | 56.08% |
| PPAR gamma | + | 0.6796 | 67.96% |
| Honey bee toxicity | - | 0.5942 | 59.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 94.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.90% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.83% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.99% | 95.89% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.12% | 94.01% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.95% | 93.40% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.50% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.22% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.31% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.84% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.11% | 99.17% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.08% | 90.75% |
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 | 196326 |
| LOTUS | LTS0270584 |
| wikiData | Q75052893 |