2-Deoxy-11-epi-3a-hydroxysambucoin
| Internal ID | 05795ebd-f4d4-4f52-916a-c9c11ae44253 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2R,3aS,5aR,9aR,9bR)-7,9a,9b-trimethyl-2,3,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromene-2,3a-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-10-4-5-13(2)12(6-10)18-9-15(17)8-11(16)7-14(13,15)3/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1 |
| InChI Key | QRDSKOBGOKEIEV-UXXRCYHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2-Deoxy-11-epi-3a-hydroxysambucoin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | + | 0.8848 | 88.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5333 | 53.33% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6211 | 62.11% |
| BSEP inhibitior | - | 0.7114 | 71.14% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.8483 | 84.83% |
| CYP3A4 substrate | + | 0.6027 | 60.27% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | - | 0.9136 | 91.36% |
| CYP2C9 inhibition | - | 0.8665 | 86.65% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.8018 | 80.18% |
| CYP2C8 inhibition | - | 0.6399 | 63.99% |
| CYP inhibitory promiscuity | - | 0.8812 | 88.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5821 | 58.21% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8818 | 88.18% |
| Skin irritation | - | 0.5411 | 54.11% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5734 | 57.34% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7840 | 78.40% |
| Acute Oral Toxicity (c) | III | 0.4229 | 42.29% |
| Estrogen receptor binding | - | 0.5813 | 58.13% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | - | 0.5829 | 58.29% |
| Aromatase binding | + | 0.5717 | 57.17% |
| PPAR gamma | - | 0.6899 | 68.99% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8827 | 88.27% |
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 | 95.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.88% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.43% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.87% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.25% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584424 |
| LOTUS | LTS0042563 |
| wikiData | Q105226228 |