Vibralactone D
| Internal ID | f47d7c09-7b10-4419-9dbe-7b5b7070f6a1 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (1R,5S,7S)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O3/c1-8(2)3-4-12-6-9(5-10(12)13)7-15-11(12)14/h3,9-10,13H,4-7H2,1-2H3/t9-,10+,12-/m1/s1 |
| InChI Key | SUNCJWCQYMBYLA-JFGNBEQYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H18O3 |
| Molecular Weight | 210.27 g/mol |
| Exact Mass | 210.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1251748-32-9 |
| (1R,5S,7S)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one |
| HY-N8523 |
| AKOS040762487 |
| CS-0145581 |
| (1S,5R,6S)-6-hydroxy-5-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.6575 | 65.75% |
| Blood Brain Barrier | - | 0.5322 | 53.22% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7940 | 79.40% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.8387 | 83.87% |
| CYP3A4 substrate | - | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8206 | 82.06% |
| CYP3A4 inhibition | - | 0.9677 | 96.77% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.7352 | 73.52% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.8663 | 86.63% |
| CYP2C8 inhibition | - | 0.9444 | 94.44% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6563 | 65.63% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | + | 0.8452 | 84.52% |
| Skin irritation | - | 0.6599 | 65.99% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7360 | 73.60% |
| Micronuclear | - | 0.7326 | 73.26% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.6941 | 69.41% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7463 | 74.63% |
| Acute Oral Toxicity (c) | III | 0.4081 | 40.81% |
| Estrogen receptor binding | - | 0.6238 | 62.38% |
| Androgen receptor binding | - | 0.7224 | 72.24% |
| Thyroid receptor binding | - | 0.6160 | 61.60% |
| Glucocorticoid receptor binding | - | 0.5753 | 57.53% |
| Aromatase binding | - | 0.7798 | 77.98% |
| PPAR gamma | - | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9361 | 93.61% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.35% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
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 | 45101959 |
| LOTUS | LTS0185550 |
| wikiData | Q105261138 |