(2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal
| Internal ID | c984ac7d-35f9-448a-a008-6961500542bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O4/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24(30)19-27-25(4,5)17-23(29)18-26(27,6)31-27/h7-16,23,29H,17-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+/t23-,26-,27-/m0/s1 |
| InChI Key | HQQUWEPSOVTLND-OTEXYFMMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O4 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal](https://plantaedb.com/storage/docs/compounds/2023/11/08284560-8587-11ee-8de9-ff5304cc49e9.jpg "2D Structure of (2E,4E,6E,8E,10E,12E)-15-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6174 | 61.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6308 | 63.08% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8363 | 83.63% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9963 | 99.63% |
| P-glycoprotein inhibitior | + | 0.6605 | 66.05% |
| P-glycoprotein substrate | - | 0.6808 | 68.08% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.6640 | 66.40% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.8124 | 81.24% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | - | 0.7408 | 74.08% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7913 | 79.13% |
| Carcinogenicity (trinary) | Non-required | 0.6401 | 64.01% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9408 | 94.08% |
| Skin irritation | - | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8076 | 80.76% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.5377 | 53.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5126 | 51.26% |
| Acute Oral Toxicity (c) | III | 0.4292 | 42.92% |
| Estrogen receptor binding | + | 0.7978 | 79.78% |
| Androgen receptor binding | + | 0.6930 | 69.30% |
| Thyroid receptor binding | + | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.8081 | 80.81% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.8214 | 82.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.73% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.53% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.73% | 98.59% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.10% | 91.24% |
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 | 162972644 |
| LOTUS | LTS0172523 |
| wikiData | Q105032387 |