[5-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
| Internal ID | 61ff1502-a8a4-4a53-b31e-a16b2ecdc347 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H88O25S/c1-23(2)11-10-16-53(8)31-14-18-52(7)25-12-13-30-50(4,5)33(15-17-51(30,6)26(25)19-32(57)54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h19,23-25,27-48,55-64H,10-18,20-22H2,1-9H3,(H,66,67,68) |
| InChI Key | FMQJIWOTKWVBDM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H88O25S |
| Molecular Weight | 1169.30 g/mol |
| Exact Mass | 1168.53353946 g/mol |
| Topological Polar Surface Area (TPSA) | 384.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [5-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/f810ba00-8624-11ee-a6f0-d19369d91fb5.jpg "2D Structure of [5-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8520 | 85.20% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5781 | 57.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8130 | 81.30% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9292 | 92.92% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.7379 | 73.79% |
| CYP3A4 substrate | + | 0.7475 | 74.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.8419 | 84.19% |
| CYP2C9 inhibition | - | 0.7439 | 74.39% |
| CYP2C19 inhibition | - | 0.7127 | 71.27% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.7395 | 73.95% |
| CYP2C8 inhibition | + | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | - | 0.8652 | 86.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5317 | 53.17% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7264 | 72.64% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6512 | 65.12% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8936 | 89.36% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | + | 0.8082 | 80.82% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.7982 | 79.82% |
| Aromatase binding | + | 0.6599 | 65.99% |
| PPAR gamma | + | 0.8364 | 83.64% |
| Honey bee toxicity | - | 0.6374 | 63.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.39% | 92.94% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 91.69% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.89% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.05% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.64% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.32% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.73% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.38% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.30% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.19% | 86.92% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.71% | 94.66% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.40% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.00% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.09% | 91.03% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.95% | 95.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.26% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.78% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.50% | 97.36% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.33% | 92.88% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.63% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.06% | 92.50% |
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 | 13391657 |
| LOTUS | LTS0222532 |
| wikiData | Q104397676 |