[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S)-4-[(2S,3S,4R,5S)-4-bromo-5-[(2E,4E,6Z)-7-cyano-6-methylhepta-2,4,6-trien-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-1-methoxypentyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-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 | dabd9424-3ce8-4403-9304-0b3534086d39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S)-4-[(2S,3S,4R,5S)-4-bromo-5-[(2E,4E,6Z)-7-cyano-6-methylhepta-2,4,6-trien-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-1-methoxypentyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-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) | CC1C(CC2(C(C(C(O2)C(CC(C(C)C3C(C(C(O3)(C)C(=CC=CC(=CC#N)C)C)Br)C)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC4=COC(=N4)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@H]3[C@@H]([C@H]([C@](O3)(C)/C(=C/C=C/C(=C\C#N)/C)/C)Br)C)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C4=COC(=N4)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O |
| InChI | InChI=1S/C50H80BrN4O15P/c1-28(20-22-52)16-14-17-30(3)49(9)44(51)33(6)42(68-49)32(5)36(56)24-39(65-13)43-45(70-71(61,62)63)48(7,8)50(69-43)25-37(57)31(4)38(67-50)19-15-18-34-26-66-47(54-34)29(2)21-23-53-46(60)41(59)40(58)35(27-64-12)55(10)11/h14-18,20,26,29,31-33,35-45,56-59H,19,21,23-25,27H2,1-13H3,(H,53,60)(H2,61,62,63)/b16-14+,18-15+,28-20-,30-17+/t29-,31-,32-,33-,35-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,49-,50+/m0/s1 |
| InChI Key | MBIIYZBJZIEDNW-LQAGZOQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H80BrN4O15P |
| Molecular Weight | 1088.10 g/mol |
| Exact Mass | 1086.45412 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S)-4-[(2S,3S,4R,5S)-4-bromo-5-[(2E,4E,6Z)-7-cyano-6-methylhepta-2,4,6-trien-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-1-methoxypentyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-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/2023/11/66af12d0-8045-11ee-8bcf-694a5fb70b22.jpg "2D Structure of [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S)-4-[(2S,3S,4R,5S)-4-bromo-5-[(2E,4E,6Z)-7-cyano-6-methylhepta-2,4,6-trien-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-1-methoxypentyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-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 | + | 0.8067 | 80.67% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4402 | 44.02% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8057 | 80.57% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | + | 0.7439 | 74.39% |
| P-glycoprotein substrate | + | 0.8407 | 84.07% |
| CYP3A4 substrate | + | 0.7600 | 76.00% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.8647 | 86.47% |
| CYP2C9 inhibition | - | 0.7470 | 74.70% |
| CYP2C19 inhibition | - | 0.6875 | 68.75% |
| CYP2D6 inhibition | - | 0.8636 | 86.36% |
| CYP1A2 inhibition | - | 0.7318 | 73.18% |
| CYP2C8 inhibition | + | 0.8257 | 82.57% |
| CYP inhibitory promiscuity | - | 0.9245 | 92.45% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8110 | 81.10% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | III | 0.5583 | 55.83% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | + | 0.7531 | 75.31% |
| Thyroid receptor binding | + | 0.6561 | 65.61% |
| Glucocorticoid receptor binding | + | 0.7902 | 79.02% |
| Aromatase binding | + | 0.5765 | 57.65% |
| PPAR gamma | + | 0.8295 | 82.95% |
| Honey bee toxicity | - | 0.5859 | 58.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8478 | 84.78% |
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 | 99.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.99% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.71% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.86% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.23% | 96.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.09% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.71% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.47% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.60% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.00% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.90% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.31% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.07% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.36% | 97.25% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 88.41% | 99.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.13% | 85.30% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.94% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.82% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.63% | 93.10% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.96% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.30% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.23% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.63% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.27% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.69% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.29% | 96.77% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.11% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162992568 |
| LOTUS | LTS0025350 |
| wikiData | Q105160773 |