[5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-hydroxy-2-methyl-5-oxopent-3-enyl] acetate
| Internal ID | 82cdd5b4-58a4-44bb-9eaf-cfdd1ecd8a0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | [5-(4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-hydroxy-2-methyl-5-oxopent-3-enyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C)(C=CC(=O)C1(CC2C1CCC3(C(O3)CCC2=C)C)C)O |
| SMILES (Isomeric) | CC(=O)OCC(C)(C=CC(=O)C1(CC2C1CCC3(C(O3)CCC2=C)C)C)O |
| InChI | InChI=1S/C22H32O5/c1-14-6-7-19-22(5,27-19)11-8-17-16(14)12-21(17,4)18(24)9-10-20(3,25)13-26-15(2)23/h9-10,16-17,19,25H,1,6-8,11-13H2,2-5H3 |
| InChI Key | BMMACXIDZCGXSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-hydroxy-2-methyl-5-oxopent-3-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/313b3660-8536-11ee-a4b6-03c6d7ca4d08.jpg "2D Structure of [5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-hydroxy-2-methyl-5-oxopent-3-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | - | 0.5808 | 58.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6736 | 67.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | + | 0.6764 | 67.64% |
| P-glycoprotein inhibitior | - | 0.5817 | 58.17% |
| P-glycoprotein substrate | - | 0.7392 | 73.92% |
| CYP3A4 substrate | + | 0.7114 | 71.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9021 | 90.21% |
| CYP3A4 inhibition | + | 0.5719 | 57.19% |
| CYP2C9 inhibition | - | 0.6367 | 63.67% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.5885 | 58.85% |
| CYP2C8 inhibition | + | 0.6111 | 61.11% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6703 | 67.03% |
| Eye corrosion | - | 0.9631 | 96.31% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.5830 | 58.30% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.5999 | 59.99% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | III | 0.6509 | 65.09% |
| Estrogen receptor binding | + | 0.7083 | 70.83% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | + | 0.6484 | 64.84% |
| Glucocorticoid receptor binding | + | 0.7620 | 76.20% |
| Aromatase binding | + | 0.6733 | 67.33% |
| PPAR gamma | - | 0.5074 | 50.74% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9667 | 96.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.66% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.04% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.31% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.13% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.08% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.98% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.33% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.44% | 89.05% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.51% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.24% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
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 | 74082987 |
| LOTUS | LTS0091658 |
| wikiData | Q104938457 |