(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(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]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
| Internal ID | 602810ae-7afd-4c27-9637-d3c68caa5dc1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(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]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H88O19/c1-13-36-33(9)72-53(64,25-40(36)67-45-24-39(56)49(62)52(63)71-45)31(7)46(59)29(5)50-27(3)19-15-17-22-43(58)70-51(28(4)20-16-18-21-42(57)69-50)30(6)47(60)32(8)54(65-12)26-41(37(14-2)34(10)73-54)68-44-23-38(55)48(61)35(11)66-44/h15-22,27-41,44-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+,41+,44-,45+,46+,47+,48+,49-,50-,51-,52+,53+,54+/m0/s1 |
| InChI Key | CINWQHZULJWYLQ-LFAFDCLISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H88O19 |
| Molecular Weight | 1041.30 g/mol |
| Exact Mass | 1040.59198057 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| CHEMBL451926 |
![2D Structure of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(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]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/11-o-monomethylelaiophylin.jpg "2D Structure of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(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]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5941 | 59.41% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6988 | 69.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.8471 | 84.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9070 | 90.70% |
| P-glycoprotein inhibitior | + | 0.7383 | 73.83% |
| P-glycoprotein substrate | + | 0.7578 | 75.78% |
| CYP3A4 substrate | + | 0.7123 | 71.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8907 | 89.07% |
| CYP3A4 inhibition | - | 0.7257 | 72.57% |
| CYP2C9 inhibition | - | 0.9276 | 92.76% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.9571 | 95.71% |
| CYP2C8 inhibition | + | 0.4765 | 47.65% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8108 | 81.08% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5569 | 55.69% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7606 | 76.06% |
| Acute Oral Toxicity (c) | III | 0.4898 | 48.98% |
| Estrogen receptor binding | + | 0.8100 | 81.00% |
| Androgen receptor binding | + | 0.6794 | 67.94% |
| Thyroid receptor binding | + | 0.6415 | 64.15% |
| Glucocorticoid receptor binding | + | 0.7740 | 77.40% |
| Aromatase binding | + | 0.6007 | 60.07% |
| PPAR gamma | + | 0.8069 | 80.69% |
| Honey bee toxicity | - | 0.5674 | 56.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9280 | 92.80% |
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 | 98.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.78% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.83% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.97% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.49% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.72% | 90.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.56% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.19% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.74% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.55% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.09% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.82% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.06% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.95% | 96.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.22% | 98.05% |
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 | 44584072 |
| LOTUS | LTS0170090 |
| wikiData | Q104959989 |