[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate
| Internal ID | a9b050e7-0d02-4e83-8672-9d5b1e6a3e11 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate |
| SMILES (Canonical) | CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(=O)C1C3OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H32O5/c1-13-7-8-17-9-10-19-21(24(17,5)6)22(27)20(23(19)29-16(4)26)14(2)12-18(11-13)28-15(3)25/h12,17-18,20,23H,1,7-11H2,2-6H3/b14-12+/t17-,18+,20-,23+/m1/s1 |
| InChI Key | YICUPWCFXISWNS-RSCJFQSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/bcca2f20-22e7-11ee-a1fa-b9c9288ddda7.jpg "2D Structure of [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.5184 | 51.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7874 | 78.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | - | 0.2374 | 23.74% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7008 | 70.08% |
| P-glycoprotein inhibitior | - | 0.4564 | 45.64% |
| P-glycoprotein substrate | - | 0.6556 | 65.56% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.7522 | 75.22% |
| CYP2C19 inhibition | - | 0.7892 | 78.92% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.7667 | 76.67% |
| CYP2C8 inhibition | - | 0.6114 | 61.14% |
| CYP inhibitory promiscuity | - | 0.9334 | 93.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9125 | 91.25% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9559 | 95.59% |
| Eye irritation | - | 0.8498 | 84.98% |
| Skin irritation | + | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3883 | 38.83% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6533 | 65.33% |
| skin sensitisation | - | 0.5415 | 54.15% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5851 | 58.51% |
| Acute Oral Toxicity (c) | III | 0.6500 | 65.00% |
| Estrogen receptor binding | + | 0.7348 | 73.48% |
| Androgen receptor binding | - | 0.5591 | 55.91% |
| Thyroid receptor binding | - | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | + | 0.7718 | 77.18% |
| Aromatase binding | + | 0.5462 | 54.62% |
| PPAR gamma | + | 0.5442 | 54.42% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 94.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.07% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.62% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.72% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.18% | 97.50% |
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