[4-Acetyloxy-3-(acetyloxymethylidene)-6-hydroxy-11-methyl-7-methylidenedodeca-1,10-dien-8-ynyl] acetate
| Internal ID | 155778f3-5a60-4337-a40f-90f2f8f34ffe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-acetyloxy-3-(acetyloxymethylidene)-6-hydroxy-11-methyl-7-methylidenedodeca-1,10-dien-8-ynyl] acetate |
| SMILES (Canonical) | CC(=CC#CC(=C)C(CC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)O)C |
| SMILES (Isomeric) | CC(=CC#CC(=C)C(CC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)O)C |
| InChI | InChI=1S/C21H26O7/c1-14(2)8-7-9-15(3)20(25)12-21(28-18(6)24)19(13-27-17(5)23)10-11-26-16(4)22/h8,10-11,13,20-21,25H,3,12H2,1-2,4-6H3 |
| InChI Key | KTLJSLFVXZGFGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-3-(acetyloxymethylidene)-6-hydroxy-11-methyl-7-methylidenedodeca-1,10-dien-8-ynyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4e548e00-85d9-11ee-b308-b732008fffbb.jpg "2D Structure of [4-Acetyloxy-3-(acetyloxymethylidene)-6-hydroxy-11-methyl-7-methylidenedodeca-1,10-dien-8-ynyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | - | 0.5856 | 58.56% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7425 | 74.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4767 | 47.67% |
| P-glycoprotein inhibitior | + | 0.6127 | 61.27% |
| P-glycoprotein substrate | - | 0.5996 | 59.96% |
| CYP3A4 substrate | + | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | + | 0.5130 | 51.30% |
| CYP2C9 inhibition | - | 0.8231 | 82.31% |
| CYP2C19 inhibition | - | 0.7913 | 79.13% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.9381 | 93.81% |
| CYP2C8 inhibition | - | 0.6092 | 60.92% |
| CYP inhibitory promiscuity | - | 0.8724 | 87.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5585 | 55.85% |
| Carcinogenicity (trinary) | Non-required | 0.6745 | 67.45% |
| Eye corrosion | - | 0.5840 | 58.40% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.5328 | 53.28% |
| Skin corrosion | - | 0.8747 | 87.47% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | + | 0.6740 | 67.40% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8890 | 88.90% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4547 | 45.47% |
| Acute Oral Toxicity (c) | III | 0.3614 | 36.14% |
| Estrogen receptor binding | + | 0.7914 | 79.14% |
| Androgen receptor binding | - | 0.6476 | 64.76% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | - | 0.5714 | 57.14% |
| PPAR gamma | - | 0.5475 | 54.75% |
| Honey bee toxicity | - | 0.6234 | 62.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8995 | 89.95% |
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 | 97.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.30% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.60% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.48% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.01% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.43% | 97.47% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.02% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.47% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.51% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74407655 |
| LOTUS | LTS0112881 |
| wikiData | Q105145840 |