(4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
| Internal ID | 31f772ee-0a4c-4fb6-8c62-5548174b11d1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35?,36-,38+,40+,41?,42-,44+,45-/m1/s1 |
| InChI Key | MNULEGDCPYONBU-HAGJSLJCSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C45H74O11 |
| Molecular Weight | 791.10 g/mol |
| Exact Mass | 790.52311317 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3e940ae0-8719-11ee-9f79-014cc9723d91.jpg "2D Structure of (4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8151 | 81.51% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | - | 0.7738 | 77.38% |
| OATP1B3 inhibitior | - | 0.5700 | 57.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.7694 | 76.94% |
| P-glycoprotein substrate | + | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.7190 | 71.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| CYP3A4 inhibition | - | 0.5279 | 52.79% |
| CYP2C9 inhibition | - | 0.9505 | 95.05% |
| CYP2C19 inhibition | - | 0.8849 | 88.49% |
| CYP2D6 inhibition | - | 0.9660 | 96.60% |
| CYP1A2 inhibition | - | 0.9275 | 92.75% |
| CYP2C8 inhibition | + | 0.6794 | 67.94% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6528 | 65.28% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | + | 0.5181 | 51.81% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7281 | 72.81% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5718 | 57.18% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7318 | 73.18% |
| Acute Oral Toxicity (c) | III | 0.3631 | 36.31% |
| Estrogen receptor binding | + | 0.7714 | 77.14% |
| Androgen receptor binding | + | 0.7027 | 70.27% |
| Thyroid receptor binding | + | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.7434 | 74.34% |
| Aromatase binding | + | 0.5441 | 54.41% |
| PPAR gamma | + | 0.7660 | 76.60% |
| Honey bee toxicity | - | 0.6397 | 63.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A |
89.1 nM |
Potency |
via Super-PRED
|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
10 nM 794.3 nM |
Potency Potency |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.32% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.83% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.10% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.68% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.49% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.46% | 90.08% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.34% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.77% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.55% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.15% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.10% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.61% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.10% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.62% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
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 | 162886506 |
| LOTUS | LTS0035430 |
| wikiData | Q105168596 |