[5-[(1S,2S,5S,6S,9R,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpentan-2-yl] acetate
| Internal ID | c2d1b622-e088-4688-a1bb-eff7be1a1d61 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [5-[(1S,2S,5S,6S,9R,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpentan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H90O24/c1-24-42(76-48-41(68)44(37(64)30(22-58)74-48)77-47-40(67)43(70-10)36(63)29(21-57)73-47)38(65)39(66)46(72-24)78-45-35(62)28(60)23-71-49(45)75-34-15-18-53(7)27-20-33(61)56-32(14-19-54(56,8)26(27)12-13-31(53)52(34,5)6)55(9,80-50(56)69)17-11-16-51(3,4)79-25(2)59/h20,24,26,28-49,57-58,60-68H,11-19,21-23H2,1-10H3/t24-,26-,28-,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,53-,54+,55+,56-/m1/s1 |
| InChI Key | ALTFPZXSVFRAMT-YOBGHPTNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C56H90O24 |
| Molecular Weight | 1147.30 g/mol |
| Exact Mass | 1146.58220373 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [5-[(1S,2S,5S,6S,9R,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpentan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/db9434e0-857e-11ee-ae08-6331fb9d1949.jpg "2D Structure of [5-[(1S,2S,5S,6S,9R,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpentan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8368 | 83.68% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8494 | 84.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7863 | 78.63% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.7181 | 71.81% |
| CYP3A4 substrate | + | 0.7493 | 74.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.9102 | 91.02% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.9134 | 91.34% |
| CYP2C8 inhibition | + | 0.7809 | 78.09% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4615 | 46.15% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.5541 | 55.41% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7614 | 76.14% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6802 | 68.02% |
| skin sensitisation | - | 0.9023 | 90.23% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8331 | 83.31% |
| Acute Oral Toxicity (c) | III | 0.5521 | 55.21% |
| Estrogen receptor binding | + | 0.8000 | 80.00% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.7992 | 79.92% |
| Aromatase binding | + | 0.6702 | 67.02% |
| PPAR gamma | + | 0.8271 | 82.71% |
| Honey bee toxicity | - | 0.6394 | 63.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9433 | 94.33% |
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 | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.37% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.60% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.62% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.58% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.23% | 94.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.63% | 92.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.58% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.14% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 85.03% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.02% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.66% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.49% | 97.05% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.02% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.74% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.72% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.72% | 93.00% |
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 | 163061262 |
| LOTUS | LTS0234451 |
| wikiData | Q104914346 |