[1-(3,3-Dimethyloxiran-2-yl)-3,6-dimethyl-9-methylidene-1,2,3,3a,4,5,6,7,8,9a-decahydrophenalen-2-yl] acetate
| Internal ID | 1afdbbc6-3dd3-4e3f-8522-44437a068f31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [1-(3,3-dimethyloxiran-2-yl)-3,6-dimethyl-9-methylidene-1,2,3,3a,4,5,6,7,8,9a-decahydrophenalen-2-yl] acetate |
| SMILES (Canonical) | CC1CCC2C(C(C(C3C2=C1CCC3=C)C4C(O4)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1CCC2C(C(C(C3C2=C1CCC3=C)C4C(O4)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C22H32O3/c1-11-7-10-16-13(3)20(24-14(4)23)19(21-22(5,6)25-21)17-12(2)8-9-15(11)18(16)17/h11,13,16-17,19-21H,2,7-10H2,1,3-6H3 |
| InChI Key | SEMOPQVZELKPIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [1-(3,3-Dimethyloxiran-2-yl)-3,6-dimethyl-9-methylidene-1,2,3,3a,4,5,6,7,8,9a-decahydrophenalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b7b0c6a0-83c7-11ee-81ba-1d238d49a720.jpg "2D Structure of [1-(3,3-Dimethyloxiran-2-yl)-3,6-dimethyl-9-methylidene-1,2,3,3a,4,5,6,7,8,9a-decahydrophenalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7408 | 74.08% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.8836 | 88.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4877 | 48.77% |
| P-glycoprotein inhibitior | - | 0.5275 | 52.75% |
| P-glycoprotein substrate | - | 0.8178 | 81.78% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7618 | 76.18% |
| CYP2C9 inhibition | - | 0.5402 | 54.02% |
| CYP2C19 inhibition | + | 0.6022 | 60.22% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | + | 0.5655 | 56.55% |
| CYP2C8 inhibition | + | 0.4717 | 47.17% |
| CYP inhibitory promiscuity | - | 0.6916 | 69.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.7987 | 79.87% |
| Skin irritation | - | 0.6216 | 62.16% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3935 | 39.35% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5917 | 59.17% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6590 | 65.90% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.5976 | 59.76% |
| Androgen receptor binding | + | 0.6185 | 61.85% |
| Thyroid receptor binding | + | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | + | 0.7076 | 70.76% |
| Aromatase binding | - | 0.7409 | 74.09% |
| PPAR gamma | + | 0.6575 | 65.75% |
| Honey bee toxicity | - | 0.7999 | 79.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.28% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.82% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.23% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.00% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74033879 |
| LOTUS | LTS0164122 |
| wikiData | Q105251287 |