(3E,5S,6S,7S,9R,15R,16R)-15-[(2S,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,16-tetramethyl-1-oxacyclohexadec-3-ene-2,10-dione
| Internal ID | 2d66b5ce-cf09-4057-9a6d-e3ae68db27a3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5S,6S,7S,9R,15R,16R)-15-[(2S,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,16-tetramethyl-1-oxacyclohexadec-3-ene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58O12/c1-18-14-15-27(36)43-22(5)25(45-34-32(41-9)31(40-8)28(37)23(6)44-34)13-11-10-12-24(35)19(2)16-20(3)30(18)46-33-29(38)26(39-7)17-21(4)42-33/h14-15,18-23,25-26,28-34,37-38H,10-13,16-17H2,1-9H3/b15-14+/t18-,19+,20-,21+,22+,23+,25+,26-,28+,29+,30+,31+,32+,33-,34-/m0/s1 |
| InChI Key | GACUILYHCBCNRP-YIBQJUBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H58O12 |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.39282728 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3E,5S,6S,7S,9R,15R,16R)-15-[(2S,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,16-tetramethyl-1-oxacyclohexadec-3-ene-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9fb34d80-853b-11ee-ad89-11f6d3d90b32.jpg "2D Structure of (3E,5S,6S,7S,9R,15R,16R)-15-[(2S,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,16-tetramethyl-1-oxacyclohexadec-3-ene-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8373 | 83.73% |
| Caco-2 | - | 0.8227 | 82.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7821 | 78.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.8412 | 84.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6390 | 63.90% |
| P-glycoprotein inhibitior | + | 0.7189 | 71.89% |
| P-glycoprotein substrate | + | 0.5163 | 51.63% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9045 | 90.45% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.9536 | 95.36% |
| CYP2C19 inhibition | - | 0.9150 | 91.50% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8888 | 88.88% |
| CYP2C8 inhibition | - | 0.5608 | 56.08% |
| CYP inhibitory promiscuity | - | 0.9763 | 97.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.6998 | 69.98% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3630 | 36.30% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8775 | 87.75% |
| Acute Oral Toxicity (c) | III | 0.4752 | 47.52% |
| Estrogen receptor binding | + | 0.7164 | 71.64% |
| Androgen receptor binding | + | 0.5234 | 52.34% |
| Thyroid receptor binding | - | 0.6374 | 63.74% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | + | 0.5722 | 57.22% |
| PPAR gamma | + | 0.5719 | 57.19% |
| Honey bee toxicity | - | 0.6640 | 66.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 | 97.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.32% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.31% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.94% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.27% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.92% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.66% | 83.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.10% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.62% | 97.36% |
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 | 102274629 |
| LOTUS | LTS0237280 |
| wikiData | Q105005309 |