[2-(15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]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 | eaee648f-1d64-49bd-8aed-9d5ef4f4d3ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [2-(15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]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/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64) |
| InChI Key | GTJWBKWRZBNEEQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H83N4O16P |
| Molecular Weight | 1027.20 g/mol |
| Exact Mass | 1026.55416957 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of [2-(15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]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/2023/11/61311c10-8654-11ee-9f06-51ee1010693a.jpg "2D Structure of [2-(15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl)-9-[3-[2-[4-[[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]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 | + | 0.6168 | 61.68% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4431 | 44.31% |
| OATP2B1 inhibitior | - | 0.8652 | 86.52% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8475 | 84.75% |
| CYP3A4 substrate | + | 0.7567 | 75.67% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.8209 | 82.09% |
| CYP2C19 inhibition | - | 0.7807 | 78.07% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | - | 0.7873 | 78.73% |
| CYP2C8 inhibition | + | 0.8036 | 80.36% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4627 | 46.27% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.5378 | 53.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7421 | 74.21% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6374 | 63.74% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8289 | 82.89% |
| Acute Oral Toxicity (c) | III | 0.5368 | 53.68% |
| Estrogen receptor binding | + | 0.7864 | 78.64% |
| Androgen receptor binding | + | 0.7334 | 73.34% |
| Thyroid receptor binding | + | 0.6551 | 65.51% |
| Glucocorticoid receptor binding | + | 0.7676 | 76.76% |
| Aromatase binding | + | 0.5888 | 58.88% |
| PPAR gamma | + | 0.8317 | 83.17% |
| Honey bee toxicity | - | 0.6056 | 60.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4014 | 40.14% |
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 | 99.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.66% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.67% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.31% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.17% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.59% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.87% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.86% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.49% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 88.01% | 88.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.84% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.97% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.93% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.99% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.84% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.83% | 96.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.47% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.94% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.70% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.62% | 92.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.26% | 93.10% |
| CHEMBL3663 | P62993 | Growth factor receptor-bound protein 2 | 80.65% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73806236 |
| LOTUS | LTS0234017 |
| wikiData | Q105018913 |