10-Oxo-dihydrobotrydial
| Internal ID | a3ac2b9c-0c5b-4017-aa1c-84355edf5935 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1R,4R,8S,9R,11S,12S)-12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3/t9-,11+,12-,13+,16-,17-/m1/s1 |
| InChI Key | MFOUCDNLAFNKML-SVLWDWOGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| [(1R,4R,8S,9R,11S,12S)-12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate |
| ((1R,4R,8S,9R,11S,12S)-12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo(6.3.1.04,12)dodecan-11-yl) acetate |
| RefChem:77623 |
| CHEMBL478926 |
| CHEBI:225024 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7810 | 78.10% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8936 | 89.36% |
| P-glycoprotein inhibitior | - | 0.7944 | 79.44% |
| P-glycoprotein substrate | - | 0.7001 | 70.01% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.8990 | 89.90% |
| CYP2C9 inhibition | - | 0.6207 | 62.07% |
| CYP2C19 inhibition | - | 0.7532 | 75.32% |
| CYP2D6 inhibition | - | 0.9656 | 96.56% |
| CYP1A2 inhibition | - | 0.7713 | 77.13% |
| CYP2C8 inhibition | - | 0.8059 | 80.59% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8442 | 84.42% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6073 | 60.73% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7626 | 76.26% |
| Acute Oral Toxicity (c) | III | 0.3783 | 37.83% |
| Estrogen receptor binding | + | 0.8889 | 88.89% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | - | 0.5259 | 52.59% |
| Aromatase binding | - | 0.6264 | 62.64% |
| PPAR gamma | + | 0.5592 | 55.92% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9205 | 92.05% |
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 | 92.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.40% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.01% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.93% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.42% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15433250 |
| LOTUS | LTS0246726 |
| wikiData | Q77509818 |