[(Z)-5-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopent-2-enyl] acetate
| Internal ID | c452ef00-7e44-43c2-bb49-1d163d40862b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | [(Z)-5-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopent-2-enyl] acetate |
| SMILES (Canonical) | CC(=CCC(=O)C1(CC2C1CCC3(C(O3)CCC2=C)C)C)COC(=O)C |
| SMILES (Isomeric) | C/C(=C/CC(=O)[C@@]1(C[C@H]2[C@H]1CC[C@@]3([C@H](O3)CCC2=C)C)C)/COC(=O)C |
| InChI | InChI=1S/C22H32O4/c1-14(13-25-16(3)23)6-8-19(24)21(4)12-17-15(2)7-9-20-22(5,26-20)11-10-18(17)21/h6,17-18,20H,2,7-13H2,1,3-5H3/b14-6-/t17-,18-,20-,21-,22-/m1/s1 |
| InChI Key | SKOAWDUTRYLJOB-SIGXKHFTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(Z)-5-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f27d200-8584-11ee-b3c0-7db9f72c285b.jpg "2D Structure of [(Z)-5-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6651 | 66.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7392 | 73.92% |
| P-glycoprotein inhibitior | - | 0.4499 | 44.99% |
| P-glycoprotein substrate | - | 0.7844 | 78.44% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.5313 | 53.13% |
| CYP2C9 inhibition | - | 0.5714 | 57.14% |
| CYP2C19 inhibition | - | 0.6042 | 60.42% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | + | 0.5605 | 56.05% |
| CYP2C8 inhibition | + | 0.5581 | 55.81% |
| CYP inhibitory promiscuity | - | 0.8145 | 81.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6186 | 61.86% |
| Eye corrosion | - | 0.9476 | 94.76% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.6017 | 60.17% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7361 | 73.61% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5456 | 54.56% |
| skin sensitisation | - | 0.5311 | 53.11% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6897 | 68.97% |
| Acute Oral Toxicity (c) | III | 0.6792 | 67.92% |
| Estrogen receptor binding | + | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.6668 | 66.68% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.7444 | 74.44% |
| Aromatase binding | + | 0.6770 | 67.70% |
| PPAR gamma | + | 0.5561 | 55.61% |
| Honey bee toxicity | - | 0.7399 | 73.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 97.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.58% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.18% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.87% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.85% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.53% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.14% | 93.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.98% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.82% | 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 | 162937984 |
| LOTUS | LTS0010787 |
| wikiData | Q105254952 |