[(E,2S,5R,6R,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-3-en-5-yl] propanoate
| Internal ID | 4d15e6dd-0dff-41dd-8ddd-5c37dcc36479 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(E,2S,5R,6R,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-3-en-5-yl] propanoate |
| SMILES (Canonical) | CCC1=C(C(=O)C(=C(O1)C(C)C(C(C)C(C(=CC(C)C2=C(C(=O)C(=C(O2)C(C)C(CC)O)C)C)C)OC(=O)CC)OC(=O)C)C)C |
| SMILES (Isomeric) | CCC1=C(C(=O)C(=C(O1)[C@H](C)[C@@H]([C@@H](C)[C@H](/C(=C/[C@H](C)C2=C(C(=O)C(=C(O2)[C@@H](C)[C@H](CC)O)C)C)/C)OC(=O)CC)OC(=O)C)C)C |
| InChI | InChI=1S/C37H54O9/c1-14-28(39)20(6)35-24(10)32(42)22(8)33(46-35)18(4)17-19(5)34(45-30(40)16-3)25(11)37(43-27(13)38)26(12)36-23(9)31(41)21(7)29(15-2)44-36/h17-18,20,25-26,28,34,37,39H,14-16H2,1-13H3/b19-17+/t18-,20-,25-,26-,28-,34-,37+/m0/s1 |
| InChI Key | WFDZQYNYFUULTO-OSUUKVBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H54O9 |
| Molecular Weight | 642.80 g/mol |
| Exact Mass | 642.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [(E,2S,5R,6R,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-3-en-5-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6214d5d0-85bc-11ee-8e09-ff0aeaf58c31.jpg "2D Structure of [(E,2S,5R,6R,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-3-en-5-yl] propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.7971 | 79.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7842 | 78.42% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8897 | 88.97% |
| P-glycoprotein inhibitior | + | 0.8010 | 80.10% |
| P-glycoprotein substrate | - | 0.5508 | 55.08% |
| CYP3A4 substrate | + | 0.6104 | 61.04% |
| CYP2C9 substrate | + | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.7531 | 75.31% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.8112 | 81.12% |
| CYP2C8 inhibition | + | 0.4596 | 45.96% |
| CYP inhibitory promiscuity | - | 0.5684 | 56.84% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.5889 | 58.89% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6767 | 67.67% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | + | 0.5582 | 55.82% |
| skin sensitisation | - | 0.7937 | 79.37% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6973 | 69.73% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | + | 0.6833 | 68.33% |
| Thyroid receptor binding | - | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.6523 | 65.23% |
| Honey bee toxicity | - | 0.7882 | 78.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 97.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.12% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.09% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.71% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.39% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.80% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.42% | 82.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.35% | 96.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.92% | 95.58% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.79% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.97% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.82% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.69% | 97.21% |
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 | 15667576 |
| LOTUS | LTS0119908 |
| wikiData | Q105303790 |