(3E,5E,7R,8R,9E,13E,16S)-8-hydroxy-3,5,7-trimethyl-16-[(E,2S,7S,8R,9S,10R,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one
| Internal ID | 51bdde43-c260-4fca-b23c-cd80cd48992b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7R,8R,9E,13E,16S)-8-hydroxy-3,5,7-trimethyl-16-[(E,2S,7S,8R,9S,10R,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one |
| SMILES (Canonical) | CC1C=C(C=C(C(=O)OC(CC=CCCC=CC1O)C(C)CC=CCC(C(C)C(C(C)C(C)O)O)O)C)C |
| SMILES (Isomeric) | C[C@@H]1/C=C(/C=C(/C(=O)O[C@@H](C/C=C/CC/C=C/[C@H]1O)[C@@H](C)C/C=C/C[C@@H]([C@@H](C)[C@H]([C@H](C)[C@H](C)O)O)O)\C)\C |
| InChI | InChI=1S/C32H52O6/c1-21-19-23(3)28(34)16-11-9-8-10-12-18-30(38-32(37)24(4)20-21)22(2)15-13-14-17-29(35)26(6)31(36)25(5)27(7)33/h10-14,16,19-20,22-23,25-31,33-36H,8-9,15,17-18H2,1-7H3/b12-10+,14-13+,16-11+,21-19+,24-20+/t22-,23+,25+,26+,27-,28+,29-,30-,31-/m0/s1 |
| InChI Key | AVOIHMFUZOZTMS-INQPXYLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3E,5E,7R,8R,9E,13E,16S)-8-hydroxy-3,5,7-trimethyl-16-[(E,2S,7S,8R,9S,10R,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2bc060c0-7f40-11ee-b36f-9122d5c96b71.jpg "2D Structure of (3E,5E,7R,8R,9E,13E,16S)-8-hydroxy-3,5,7-trimethyl-16-[(E,2S,7S,8R,9S,10R,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8785 | 87.85% |
| Caco-2 | - | 0.7974 | 79.74% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6464 | 64.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9466 | 94.66% |
| P-glycoprotein inhibitior | + | 0.6747 | 67.47% |
| P-glycoprotein substrate | - | 0.5583 | 55.83% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.5384 | 53.84% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.5864 | 58.64% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.5361 | 53.61% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6458 | 64.58% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5583 | 55.83% |
| skin sensitisation | - | 0.7690 | 76.90% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5216 | 52.16% |
| Acute Oral Toxicity (c) | III | 0.4583 | 45.83% |
| Estrogen receptor binding | + | 0.6633 | 66.33% |
| Androgen receptor binding | - | 0.5087 | 50.87% |
| Thyroid receptor binding | + | 0.5149 | 51.49% |
| Glucocorticoid receptor binding | + | 0.6437 | 64.37% |
| Aromatase binding | - | 0.4888 | 48.88% |
| PPAR gamma | + | 0.5993 | 59.93% |
| Honey bee toxicity | - | 0.8326 | 83.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9305 | 93.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.89% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.50% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.06% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.87% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.72% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.99% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.25% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.46% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.04% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.03% | 90.24% |
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 | 163103424 |
| LOTUS | LTS0047480 |
| wikiData | Q104919681 |