[2-(14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[2,3-dihydroxy-5-methoxy-4-(methylamino)pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
| Internal ID | e107c3f4-ef12-4860-aa2c-e8e951562ab4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [2-(14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[2,3-dihydroxy-5-methoxy-4-(methylamino)pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H79N4O15P/c1-28(19-21-50)15-13-16-29(2)31(4)23-32(5)41(56)34(7)37(54)24-40(64-12)44-45(68-69(60,61)62)48(8,9)49(67-44)25-38(55)33(6)39(66-49)18-14-17-35-26-65-47(53-35)30(3)20-22-52-46(59)43(58)42(57)36(51-10)27-63-11/h13-17,19,23,26,30,32-34,36-45,51,54-58H,18,20,22,24-25,27H2,1-12H3,(H,52,59)(H2,60,61,62) |
| InChI Key | DRJFFABFDXTDCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H79N4O15P |
| Molecular Weight | 995.10 g/mol |
| Exact Mass | 994.52795482 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of [2-(14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[2,3-dihydroxy-5-methoxy-4-(methylamino)pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/cc0afe60-85ec-11ee-98b7-e1c5a82e14d1.jpg "2D Structure of [2-(14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[2,3-dihydroxy-5-methoxy-4-(methylamino)pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7041 | 70.41% |
| Caco-2 | - | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5348 | 53.48% |
| OATP2B1 inhibitior | - | 0.8655 | 86.55% |
| OATP1B1 inhibitior | + | 0.8117 | 81.17% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9880 | 98.80% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.8347 | 83.47% |
| CYP3A4 substrate | + | 0.7578 | 75.78% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.9001 | 90.01% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.7648 | 76.48% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | - | 0.7727 | 77.27% |
| CYP2C8 inhibition | + | 0.8267 | 82.67% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4963 | 49.63% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.5678 | 56.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7309 | 73.09% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5749 | 57.49% |
| skin sensitisation | - | 0.8258 | 82.58% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6465 | 64.65% |
| Acute Oral Toxicity (c) | III | 0.5436 | 54.36% |
| Estrogen receptor binding | + | 0.7891 | 78.91% |
| Androgen receptor binding | + | 0.7202 | 72.02% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.7749 | 77.49% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.8329 | 83.29% |
| Honey bee toxicity | - | 0.5787 | 57.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6417 | 64.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.25% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.23% | 96.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.69% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.54% | 94.73% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.03% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.62% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.38% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.48% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.90% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.87% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.62% | 92.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.22% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.33% | 96.90% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.15% | 95.58% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.24% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.65% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.83% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.19% | 91.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.19% | 95.17% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.66% | 97.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.46% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
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 | 73806237 |
| LOTUS | LTS0043616 |
| wikiData | Q104987440 |