[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
| Internal ID | 112976a5-d063-4379-a586-e07f19a0301b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate |
| SMILES (Canonical) | CC1CCCC(=C)C2CCC3(C2C(=C(CC1OC(=O)C)C(C3OC(=O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCCC(=C)[C@@H]2CC[C@]3([C@@H]2C(=C(C[C@H]1OC(=O)C)[C@H]([C@@H]3OC(=O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C26H38O6/c1-14-9-8-10-15(2)22(30-17(4)27)13-21-16(3)23-20(14)11-12-26(23,7)25(32-19(6)29)24(21)31-18(5)28/h15,20,22-25H,1,8-13H2,2-7H3/t15-,20-,22+,23+,24+,25-,26-/m0/s1 |
| InChI Key | IXEOVPVVFOJDJQ-QRRCZLBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/44e588e0-8149-11ee-94e9-d7727d795b23.jpg "2D Structure of [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5497 | 54.97% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.8911 | 89.11% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6330 | 63.30% |
| P-glycoprotein inhibitior | + | 0.8063 | 80.63% |
| P-glycoprotein substrate | - | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.7049 | 70.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.8864 | 88.64% |
| CYP2C19 inhibition | - | 0.8812 | 88.12% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.8297 | 82.97% |
| CYP2C8 inhibition | + | 0.4793 | 47.93% |
| CYP inhibitory promiscuity | - | 0.9438 | 94.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7839 | 78.39% |
| Skin irritation | + | 0.6330 | 63.30% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.7723 | 77.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5529 | 55.29% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5334 | 53.34% |
| skin sensitisation | - | 0.6950 | 69.50% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6622 | 66.22% |
| Acute Oral Toxicity (c) | III | 0.5437 | 54.37% |
| Estrogen receptor binding | + | 0.7747 | 77.47% |
| Androgen receptor binding | + | 0.6560 | 65.60% |
| Thyroid receptor binding | - | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.7489 | 74.89% |
| Aromatase binding | + | 0.5219 | 52.19% |
| PPAR gamma | + | 0.6575 | 65.75% |
| Honey bee toxicity | - | 0.7250 | 72.50% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| 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 | 96.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.69% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.53% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.36% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.57% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.39% | 96.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.47% | 95.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.43% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.66% | 97.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.39% | 92.50% |
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 | 15715163 |
| LOTUS | LTS0017482 |
| wikiData | Q105122101 |