10-Dehydroxy dihydrobotrydialone
| Internal ID | 0cf294ab-a2cf-4503-883c-9cae9a494be6 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1R,4S,8R,9R,11S,12R)-12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate |
| SMILES (Canonical) | CC1CC(C2C(CC3(C2(C1COC3=O)O)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1COC(=O)[C@]3(CC2(C)C)C)O)OC(=O)C |
| InChI | InChI=1S/C17H26O5/c1-9-6-12(22-10(2)18)13-15(3,4)8-16(5)14(19)21-7-11(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3/t9-,11+,12+,13+,16-,17-/m1/s1 |
| InChI Key | MBHVNAKPTPFWNG-MYFMSEKESA-N |
| Popularity | 1 reference 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 | 2.10 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 10-dehydroxy dihydrobotrydialone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | + | 0.6241 | 62.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8137 | 81.37% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9195 | 91.95% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7614 | 76.14% |
| BSEP inhibitior | - | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | - | 0.8041 | 80.41% |
| P-glycoprotein substrate | - | 0.7497 | 74.97% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.8403 | 84.03% |
| CYP2C9 inhibition | - | 0.7117 | 71.17% |
| CYP2C19 inhibition | - | 0.8122 | 81.22% |
| CYP2D6 inhibition | - | 0.9707 | 97.07% |
| CYP1A2 inhibition | - | 0.7797 | 77.97% |
| CYP2C8 inhibition | - | 0.8347 | 83.47% |
| CYP inhibitory promiscuity | - | 0.9583 | 95.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8600 | 86.00% |
| Skin irritation | - | 0.7313 | 73.13% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5984 | 59.84% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5919 | 59.19% |
| Acute Oral Toxicity (c) | III | 0.3705 | 37.05% |
| Estrogen receptor binding | + | 0.8273 | 82.73% |
| Androgen receptor binding | + | 0.6542 | 65.42% |
| Thyroid receptor binding | + | 0.6228 | 62.28% |
| Glucocorticoid receptor binding | - | 0.5136 | 51.36% |
| Aromatase binding | - | 0.6354 | 63.54% |
| PPAR gamma | + | 0.5665 | 56.65% |
| Honey bee toxicity | - | 0.7958 | 79.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 95.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.50% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.43% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.68% | 97.28% |
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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| PubChem | 10852455 |
| LOTUS | LTS0046707 |
| wikiData | Q77280951 |