(1R,2S,9Z,13S,14R)-5,9,13,17-tetramethyl-3,18-dioxatricyclo[12.3.1.02,6]octadeca-5,9-diene-13,17-diol
| Internal ID | 712461f5-831d-461e-95cb-a2d17f727d31 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,2S,9Z,13S,14R)-5,9,13,17-tetramethyl-3,18-dioxatricyclo[12.3.1.02,6]octadeca-5,9-diene-13,17-diol |
| SMILES (Canonical) | CC1=CCCC(C2CCC(C(O2)C3C(=C(CO3)C)CC1)(C)O)(C)O |
| SMILES (Isomeric) | C/C/1=C/CC[C@]([C@H]2CCC([C@H](O2)[C@@H]3C(=C(CO3)C)CC1)(C)O)(C)O |
| InChI | InChI=1S/C20H32O4/c1-13-6-5-10-19(3,21)16-9-11-20(4,22)18(24-16)17-15(8-7-13)14(2)12-23-17/h6,16-18,21-22H,5,7-12H2,1-4H3/b13-6-/t16-,17+,18-,19+,20?/m1/s1 |
| InChI Key | IWAZJOCYOQRZDC-AKLRTUFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,9Z,13S,14R)-5,9,13,17-tetramethyl-3,18-dioxatricyclo[12.3.1.02,6]octadeca-5,9-diene-13,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/60ddded0-82a2-11ee-a744-e9c7dacf5050.jpg "2D Structure of (1R,2S,9Z,13S,14R)-5,9,13,17-tetramethyl-3,18-dioxatricyclo[12.3.1.02,6]octadeca-5,9-diene-13,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.7564 | 75.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6939 | 69.39% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9701 | 97.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5666 | 56.66% |
| BSEP inhibitior | + | 0.5943 | 59.43% |
| P-glycoprotein inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein substrate | - | 0.7693 | 76.93% |
| CYP3A4 substrate | + | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.7511 | 75.11% |
| CYP3A4 inhibition | - | 0.9228 | 92.28% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7808 | 78.08% |
| CYP2C8 inhibition | + | 0.5424 | 54.24% |
| CYP inhibitory promiscuity | - | 0.9496 | 94.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4923 | 49.23% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8890 | 88.90% |
| Skin irritation | - | 0.5556 | 55.56% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5209 | 52.09% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5721 | 57.21% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7195 | 71.95% |
| Acute Oral Toxicity (c) | III | 0.5134 | 51.34% |
| Estrogen receptor binding | + | 0.7763 | 77.63% |
| Androgen receptor binding | - | 0.4830 | 48.30% |
| Thyroid receptor binding | + | 0.6817 | 68.17% |
| Glucocorticoid receptor binding | + | 0.8140 | 81.40% |
| Aromatase binding | - | 0.5147 | 51.47% |
| PPAR gamma | + | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7957 | 79.57% |
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 | 95.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.72% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.61% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.79% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.35% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.47% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.43% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.35% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
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 | 101691345 |
| LOTUS | LTS0042060 |
| wikiData | Q105121467 |