(1S,5R,7S,10Z,14R,15S)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-10,17-diene-4,17-diol
| Internal ID | 77d6fb05-ea71-4526-80ec-a55d58f1b79c |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1S,5R,7S,10Z,14R,15S)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-10,17-diene-4,17-diol |
| SMILES (Canonical) | CC1CC(=C2C3C1(CCC(=CCCC4(C(C2(OC3)O)O4)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1CC(=C2[C@@H]3[C@@]1(CC/C(=C\CC[C@]4([C@H](C2(OC3)O)O4)C)/C)C)O |
| InChI | InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(24-19)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)21/h6,13-14,17,21-22H,5,7-11H2,1-4H3/b12-6-/t13-,14+,17+,18+,19-,20?/m0/s1 |
| InChI Key | AWOYLXDAGHIBPX-PRWUAPSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5R,7S,10Z,14R,15S)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-10,17-diene-4,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a554bfe0-8450-11ee-a9d4-5747a66fdaa9.jpg "2D Structure of (1S,5R,7S,10Z,14R,15S)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-10,17-diene-4,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | + | 0.7324 | 73.24% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5852 | 58.52% |
| BSEP inhibitior | - | 0.5594 | 55.94% |
| P-glycoprotein inhibitior | - | 0.8575 | 85.75% |
| P-glycoprotein substrate | - | 0.6181 | 61.81% |
| CYP3A4 substrate | + | 0.6190 | 61.90% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.8185 | 81.85% |
| CYP2C19 inhibition | - | 0.8980 | 89.80% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.7906 | 79.06% |
| CYP2C8 inhibition | + | 0.5815 | 58.15% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4248 | 42.48% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | + | 0.4907 | 49.07% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6469 | 64.69% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5882 | 58.82% |
| skin sensitisation | - | 0.8716 | 87.16% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7544 | 75.44% |
| Acute Oral Toxicity (c) | III | 0.5191 | 51.91% |
| Estrogen receptor binding | + | 0.5597 | 55.97% |
| Androgen receptor binding | + | 0.6414 | 64.14% |
| Thyroid receptor binding | + | 0.7229 | 72.29% |
| Glucocorticoid receptor binding | + | 0.7146 | 71.46% |
| Aromatase binding | - | 0.5560 | 55.60% |
| PPAR gamma | - | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9466 | 94.66% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.66% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.80% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.62% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.53% | 91.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.71% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.48% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.23% | 89.05% |
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 | 139588007 |
| LOTUS | LTS0211864 |
| wikiData | Q104920181 |