[(4aS,4bR,8aS,9R,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
| Internal ID | 106924c0-b2e4-4b5e-97df-d7085183cba0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(4aS,4bR,8aS,9R,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate |
| SMILES (Canonical) | CC1=C(CCC2C1CC(C3C2(CCCC3(C)C)C)OC(=O)C)C=C |
| SMILES (Isomeric) | CC1=C(CC[C@H]2[C@H]1C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)C=C |
| InChI | InChI=1S/C22H34O2/c1-7-16-9-10-18-17(14(16)2)13-19(24-15(3)23)20-21(4,5)11-8-12-22(18,20)6/h7,17-20H,1,8-13H2,2-6H3/t17-,18-,19+,20-,22+/m0/s1 |
| InChI Key | YHLITXUMLUPSSE-SXFAUFNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O2 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4aS,4bR,8aS,9R,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e271b7e0-82ca-11ee-8673-6b02409f83be.jpg "2D Structure of [(4aS,4bR,8aS,9R,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8876 | 88.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6779 | 67.79% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.8265 | 82.65% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5777 | 57.77% |
| P-glycoprotein inhibitior | - | 0.5392 | 53.92% |
| P-glycoprotein substrate | - | 0.8687 | 86.87% |
| CYP3A4 substrate | + | 0.6875 | 68.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.6673 | 66.73% |
| CYP2C9 inhibition | - | 0.8677 | 86.77% |
| CYP2C19 inhibition | + | 0.7741 | 77.41% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | + | 0.5286 | 52.86% |
| CYP inhibitory promiscuity | - | 0.8493 | 84.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8927 | 89.27% |
| Skin irritation | + | 0.5276 | 52.76% |
| Skin corrosion | - | 0.9864 | 98.64% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8041 | 80.41% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5494 | 54.94% |
| skin sensitisation | + | 0.7176 | 71.76% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7941 | 79.41% |
| Acute Oral Toxicity (c) | III | 0.8881 | 88.81% |
| Estrogen receptor binding | + | 0.7227 | 72.27% |
| Androgen receptor binding | + | 0.5755 | 57.55% |
| Thyroid receptor binding | + | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.7555 | 75.55% |
| Aromatase binding | - | 0.5155 | 51.55% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.6997 | 69.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.05% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.96% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.27% | 94.08% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.39% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.09% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.62% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.98% | 95.38% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.08% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.86% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.72% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102497676 |
| LOTUS | LTS0099721 |
| wikiData | Q103813539 |