2-methyl-11,11'-O-dimethylelaiophylin
| Internal ID | cc92339f-37e8-4b10-be5f-acd7b1b8904f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H94O18/c1-16-40-36(10)74-56(66-14,27-44(40)70-47-25-42(58)51(63)38(12)68-47)34(8)49(61)32(6)53-30(4)22-20-23-31(5)55(65)73-54(29(3)21-18-19-24-46(60)72-53)33(7)50(62)35(9)57(67-15)28-45(41(17-2)37(11)75-57)71-48-26-43(59)52(64)39(13)69-48/h18-24,29-30,32-45,47-54,58-59,61-64H,16-17,25-28H2,1-15H3/b21-18+,22-20+,24-19+,31-23+/t29-,30-,32-,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44+,45+,47-,48-,49+,50+,51+,52+,53-,54-,56+,57+/m0/s1 |
| InChI Key | NPVBBQBSNPUXPX-CIYGRLDZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C57H94O18 |
| Molecular Weight | 1067.30 g/mol |
| Exact Mass | 1066.64401615 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| CHEMBL3740584 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7579 | 75.79% |
| Caco-2 | - | 0.8626 | 86.26% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8465 | 84.65% |
| OATP1B3 inhibitior | + | 0.8826 | 88.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | + | 0.7541 | 75.41% |
| CYP3A4 substrate | + | 0.7118 | 71.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8986 | 89.86% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.9012 | 90.12% |
| CYP2C19 inhibition | - | 0.8056 | 80.56% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | + | 0.5293 | 52.93% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.6767 | 67.67% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8074 | 80.74% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6319 | 63.19% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.7033 | 70.33% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.7745 | 77.45% |
| Aromatase binding | + | 0.6085 | 60.85% |
| PPAR gamma | + | 0.8060 | 80.60% |
| Honey bee toxicity | - | 0.5717 | 57.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9583 | 95.83% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.46% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.75% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.47% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.28% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.76% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.52% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.00% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.57% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.62% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127041376 |
| LOTUS | LTS0121906 |
| wikiData | Q105183464 |