Disseminin C
| Internal ID | 6a951d7e-c623-4a25-a504-7133970abb76 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one |
| SMILES (Canonical) | CCC(C)C(=O)C1C(C(C(OC1O)C)C)CO |
| SMILES (Isomeric) | CC[C@H](C)C(=O)[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1O)C)C)CO |
| InChI | InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,13-/m0/s1 |
| InChI Key | NBASOICTCXAKEZ-HYDVQPLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H24O4 |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL3814832 |
| DTXSID401106568 |
| 1-Butanone, 2-methyl-1-[(2S,3S,4R,5S,6S)-tetrahydro-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyl-2H-pyran-3-yl]-, (2S)- |
| 1832671-02-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8405 | 84.05% |
| Caco-2 | + | 0.6466 | 64.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6683 | 66.83% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.7843 | 78.43% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9031 | 90.31% |
| P-glycoprotein inhibitior | - | 0.9070 | 90.70% |
| P-glycoprotein substrate | - | 0.8595 | 85.95% |
| CYP3A4 substrate | - | 0.5746 | 57.46% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.6925 | 69.25% |
| CYP2C9 inhibition | - | 0.8159 | 81.59% |
| CYP2C19 inhibition | - | 0.7915 | 79.15% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.8090 | 80.90% |
| CYP2C8 inhibition | - | 0.9493 | 94.93% |
| CYP inhibitory promiscuity | - | 0.8797 | 87.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.7039 | 70.39% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7232 | 72.32% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5244 | 52.44% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.6487 | 64.87% |
| Estrogen receptor binding | - | 0.5951 | 59.51% |
| Androgen receptor binding | - | 0.6275 | 62.75% |
| Thyroid receptor binding | + | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | - | 0.6905 | 69.05% |
| Aromatase binding | - | 0.8712 | 87.12% |
| PPAR gamma | - | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.9370 | 93.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7564 | 75.64% |
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 | 93.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.51% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.28% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.93% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.13% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.57% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.52% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.17% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.36% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.43% | 97.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.42% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.23% | 89.50% |
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 | 127052433 |
| LOTUS | LTS0112531 |
| wikiData | Q105176681 |