[(11Z)-1,7,9-trihydroxy-11,14-dimethyl-5-[(E)-5-methyloct-6-en-2-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl] carbamate
| Internal ID | 095aeaf1-d810-4d1d-a33a-6d0c3ab015f7 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(11Z)-1,7,9-trihydroxy-11,14-dimethyl-5-[(E)-5-methyloct-6-en-2-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl] carbamate |
| SMILES (Canonical) | CC=CC(C)CCC(C)C1CC(CC(CC(=CC2C(C(CC(O2)(CC(=O)O1)O)OC(=O)N)C)C)O)O |
| SMILES (Isomeric) | C/C=C/C(C)CCC(C)C1CC(CC(C/C(=C\C2C(C(CC(O2)(CC(=O)O1)O)OC(=O)N)C)/C)O)O |
| InChI | InChI=1S/C27H45NO8/c1-6-7-16(2)8-9-18(4)22-13-21(30)12-20(29)10-17(3)11-23-19(5)24(35-26(28)32)14-27(33,36-23)15-25(31)34-22/h6-7,11,16,18-24,29-30,33H,8-10,12-15H2,1-5H3,(H2,28,32)/b7-6+,17-11- |
| InChI Key | BANGRBLTEZMIJD-URNUOFOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45NO8 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.31451739 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(11Z)-1,7,9-trihydroxy-11,14-dimethyl-5-[(E)-5-methyloct-6-en-2-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/f6dc7090-805f-11ee-b90b-2160f31654ef.jpg "2D Structure of [(11Z)-1,7,9-trihydroxy-11,14-dimethyl-5-[(E)-5-methyloct-6-en-2-yl]-3-oxo-4,17-dioxabicyclo[11.3.1]heptadec-11-en-15-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8282 | 82.82% |
| Caco-2 | - | 0.7875 | 78.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5189 | 51.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein inhibitior | + | 0.6604 | 66.04% |
| P-glycoprotein substrate | + | 0.6764 | 67.64% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | + | 0.5631 | 56.31% |
| CYP2C9 inhibition | - | 0.8687 | 86.87% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.7657 | 76.57% |
| CYP2C8 inhibition | - | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.8834 | 88.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | - | 0.7032 | 70.32% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5113 | 51.13% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5016 | 50.16% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7947 | 79.47% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7139 | 71.39% |
| Acute Oral Toxicity (c) | III | 0.5087 | 50.87% |
| Estrogen receptor binding | + | 0.6495 | 64.95% |
| Androgen receptor binding | - | 0.5199 | 51.99% |
| Thyroid receptor binding | - | 0.5249 | 52.49% |
| Glucocorticoid receptor binding | + | 0.5875 | 58.75% |
| Aromatase binding | + | 0.6364 | 63.64% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.6968 | 69.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 | 96.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.83% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.17% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.70% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.96% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.96% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.79% | 93.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.05% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.54% | 92.98% |
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 | 21575365 |
| LOTUS | LTS0134597 |
| wikiData | Q104667038 |