(5-Acetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate
| Internal ID | 74585518-011e-4c61-9cff-54013bf0424b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (5-acetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC4=C(O3)C=C(OC4=O)C5=CC=CC=C5)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC4=C(O3)C=C(OC4=O)C5=CC=CC=C5)C)C |
| InChI | InChI=1S/C30H36O7/c1-18(31)34-17-29(4)24-11-14-30(5)25(28(24,3)13-12-26(29)35-19(2)32)15-21-23(37-30)16-22(36-27(21)33)20-9-7-6-8-10-20/h6-10,16,24-26H,11-15,17H2,1-5H3 |
| InChI Key | CBPHTUXBOQCTIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O7 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5-Acetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6f04e1d0-8395-11ee-88ad-4f84f8c1e10c.jpg "2D Structure of (5-Acetyloxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.6782 | 67.82% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8817 | 88.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9897 | 98.97% |
| P-glycoprotein inhibitior | + | 0.8665 | 86.65% |
| P-glycoprotein substrate | - | 0.6850 | 68.50% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.7589 | 75.89% |
| CYP2C9 inhibition | - | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.8060 | 80.60% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | + | 0.7832 | 78.32% |
| CYP inhibitory promiscuity | - | 0.7272 | 72.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6831 | 68.31% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.8450 | 84.50% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8665 | 86.65% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7318 | 73.18% |
| skin sensitisation | - | 0.9386 | 93.86% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5849 | 58.49% |
| Acute Oral Toxicity (c) | III | 0.4193 | 41.93% |
| Estrogen receptor binding | + | 0.8631 | 86.31% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.6634 | 66.34% |
| Glucocorticoid receptor binding | + | 0.8453 | 84.53% |
| Aromatase binding | + | 0.7591 | 75.91% |
| PPAR gamma | + | 0.7466 | 74.66% |
| Honey bee toxicity | - | 0.8140 | 81.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.13% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.77% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 88.69% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.07% | 91.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.20% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.58% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.55% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 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 | 10346175 |
| LOTUS | LTS0221007 |
| wikiData | Q103817522 |