[(3S,3'R,4'S,5'S,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
| Internal ID | a04f9d12-4201-4a7c-be8c-7b383c6ad778 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(3S,3'R,4'S,5'S,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate |
| SMILES (Canonical) | CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC=CC=CC(CC)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@H](C)CC/C=C/C=C(\C)/[C@H](C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C=C/C=C/[C@@H](CC)O)O)O)O)O |
| InChI | InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31+,33-,35+,36+,40+,41-,42-,43-,44+,45+,46-,47-/m0/s1 |
| InChI Key | UJLFRJFJTPPIOK-YYQKDXRWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H64O17 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.41435057 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(3S,3'R,4'S,5'S,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/0f501420-81b2-11ee-8f82-071a2495953a.jpg "2D Structure of [(3S,3'R,4'S,5'S,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8430 | 84.30% |
| Caco-2 | - | 0.8720 | 87.20% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8145 | 81.45% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.7310 | 73.10% |
| P-glycoprotein substrate | + | 0.7224 | 72.24% |
| CYP3A4 substrate | + | 0.7405 | 74.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.5149 | 51.49% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.7921 | 79.21% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.7078 | 70.78% |
| CYP2C8 inhibition | + | 0.7897 | 78.97% |
| CYP inhibitory promiscuity | - | 0.8170 | 81.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.6563 | 65.63% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5215 | 52.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8204 | 82.04% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8140 | 81.40% |
| Acute Oral Toxicity (c) | III | 0.4839 | 48.39% |
| Estrogen receptor binding | + | 0.7921 | 79.21% |
| Androgen receptor binding | + | 0.6806 | 68.06% |
| Thyroid receptor binding | + | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | + | 0.6616 | 66.16% |
| Aromatase binding | - | 0.5428 | 54.28% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.6434 | 64.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.04% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.09% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.35% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.27% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.51% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.27% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.69% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.26% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.04% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.82% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.65% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.37% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.78% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.40% | 96.21% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.18% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.81% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.42% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.38% | 95.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.36% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.36% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.88% | 93.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.72% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589338 |
| LOTUS | LTS0019356 |
| wikiData | Q105274023 |