(1S,4S,6S,8S,9R,10S,12R,13S)-4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.01,10.04,9]tetradecan-5-one
| Internal ID | d69e8797-098b-4bfa-9a7a-219064f34572 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | (1S,4S,6S,8S,9R,10S,12R,13S)-4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.01,10.04,9]tetradecan-5-one |
| SMILES (Canonical) | CC1CC2C3(C4(CC(C(C4(O2)COC3(C1=O)O)O)O)C)CO |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@@]3([C@@]4(C[C@H]([C@@H]([C@@]4(O2)CO[C@@]3(C1=O)O)O)O)C)CO |
| InChI | InChI=1S/C15H22O7/c1-7-3-9-13(5-16)12(2)4-8(17)11(19)14(12,22-9)6-21-15(13,20)10(7)18/h7-9,11,16-17,19-20H,3-6H2,1-2H3/t7-,8+,9-,11-,12-,13+,14-,15+/m0/s1 |
| InChI Key | TYSOJSRFFIKNBS-HREMKSTLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O7 |
| Molecular Weight | 314.33 g/mol |
| Exact Mass | 314.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,8S,9R,10S,12R,13S)-4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.01,10.04,9]tetradecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/ef41cda0-8647-11ee-bd2e-c53bc0ef7d12.jpg "2D Structure of (1S,4S,6S,8S,9R,10S,12R,13S)-4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.01,10.04,9]tetradecan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6051 | 60.51% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5864 | 58.64% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein substrate | - | 0.5561 | 55.61% |
| CYP3A4 substrate | + | 0.6088 | 60.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8319 | 83.19% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.9169 | 91.69% |
| CYP2C8 inhibition | - | 0.8579 | 85.79% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.7115 | 71.15% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8097 | 80.97% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6572 | 65.72% |
| Acute Oral Toxicity (c) | I | 0.5492 | 54.92% |
| Estrogen receptor binding | + | 0.6049 | 60.49% |
| Androgen receptor binding | + | 0.7408 | 74.08% |
| Thyroid receptor binding | + | 0.6383 | 63.83% |
| Glucocorticoid receptor binding | - | 0.4832 | 48.32% |
| Aromatase binding | + | 0.6260 | 62.60% |
| PPAR gamma | - | 0.5984 | 59.84% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8654 | 86.54% |
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 | 97.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.92% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.55% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.44% | 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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| There are no matching plants. |
| PubChem | 162897874 |
| LOTUS | LTS0110526 |
| wikiData | Q105267708 |