(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal
| Internal ID | 1d71b2ca-7257-499b-aaf0-da686601d330 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal |
| SMILES (Canonical) | CC1CCC(=C(C)C=O)C(C1(C)CCC=C(C)CCC2C(O2)(C)CCC=C(C)C)CCCO |
| SMILES (Isomeric) | C[C@@H]1CC/C(=C(\C)/C=O)/[C@H]([C@]1(C)CC/C=C(\C)/CC[C@@H]2[C@](O2)(C)CCC=C(C)C)CCCO |
| InChI | InChI=1S/C30H50O3/c1-22(2)11-8-19-30(7)28(33-30)17-14-23(3)12-9-18-29(6)25(5)15-16-26(24(4)21-32)27(29)13-10-20-31/h11-12,21,25,27-28,31H,8-10,13-20H2,1-7H3/b23-12+,26-24-/t25-,27-,28-,29-,30+/m1/s1 |
| InChI Key | KWJCZFYAVGCCMW-ZOFYAIGQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal](https://plantaedb.com/storage/docs/compounds/2023/11/ade78730-8523-11ee-85a8-ab592f57afbe.jpg "2D Structure of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5459 | 54.59% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7462 | 74.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8012 | 80.12% |
| OCT2 inhibitior | - | 0.5541 | 55.41% |
| BSEP inhibitior | + | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | + | 0.8111 | 81.11% |
| P-glycoprotein substrate | + | 0.5171 | 51.71% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | + | 0.5468 | 54.68% |
| CYP2C9 inhibition | - | 0.6621 | 66.21% |
| CYP2C19 inhibition | - | 0.7842 | 78.42% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.7490 | 74.90% |
| CYP2C8 inhibition | + | 0.5510 | 55.10% |
| CYP inhibitory promiscuity | - | 0.8505 | 85.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6301 | 63.01% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.6978 | 69.78% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9124 | 91.24% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6395 | 63.95% |
| skin sensitisation | + | 0.5913 | 59.13% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6032 | 60.32% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.6094 | 60.94% |
| Thyroid receptor binding | + | 0.6363 | 63.63% |
| Glucocorticoid receptor binding | + | 0.6678 | 66.78% |
| Aromatase binding | + | 0.6561 | 65.61% |
| PPAR gamma | + | 0.6273 | 62.73% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 96.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.77% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.89% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.23% | 96.90% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.86% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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 | 162908287 |
| LOTUS | LTS0108324 |
| wikiData | Q105146976 |