7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial
| Internal ID | e19a1e29-cc10-4399-ba34-75670450bb8b |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-3-yl] acetate |
| SMILES (Canonical) | CC1CC(C2C(C(C3(C2(C1C(OC3OC)OC)O)C)OC(=O)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](O[C@H]([C@]3([C@@H](C2(C)C)OC(=O)C)C)OC)OC)O)O |
| InChI | InChI=1S/C19H32O7/c1-9-8-11(21)13-17(3,4)15(25-10(2)20)18(5)16(24-7)26-14(23-6)12(9)19(13,18)22/h9,11-16,21-22H,8H2,1-7H3/t9-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1 |
| InChI Key | JDIHIHVNNCZGOU-YICUCPOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O7 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8526 | 85.26% |
| Caco-2 | - | 0.6026 | 60.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4781 | 47.81% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.7270 | 72.70% |
| P-glycoprotein substrate | - | 0.6667 | 66.67% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.5571 | 55.71% |
| CYP2C9 inhibition | - | 0.8165 | 81.65% |
| CYP2C19 inhibition | - | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.8856 | 88.56% |
| CYP1A2 inhibition | - | 0.7942 | 79.42% |
| CYP2C8 inhibition | - | 0.7917 | 79.17% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8833 | 88.33% |
| Skin irritation | - | 0.6897 | 68.97% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5694 | 56.94% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5310 | 53.10% |
| Acute Oral Toxicity (c) | III | 0.3938 | 39.38% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | + | 0.6265 | 62.65% |
| Thyroid receptor binding | + | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | - | 0.4810 | 48.10% |
| Aromatase binding | + | 0.6749 | 67.49% |
| PPAR gamma | + | 0.7565 | 75.65% |
| Honey bee toxicity | - | 0.6884 | 68.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | - | 0.4389 | 43.89% |
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 | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.21% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.42% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.89% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.19% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.01% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.43% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.42% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.93% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.24% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.74% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.36% | 97.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.30% | 95.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.78% | 95.89% |
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 | 102034776 |
| LOTUS | LTS0163286 |
| wikiData | Q75052830 |