6-(1-Hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-1(15),6-diene-13,14-diol
| Internal ID | d31c178d-d731-4893-ace0-1e84214e5d82 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 6-(1-hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-1(15),6-diene-13,14-diol |
| SMILES (Canonical) | CC1=C2CC3(CCC(=C3CCC4C2C(C1O)(OC4)O)C(C)CO)C |
| SMILES (Isomeric) | CC1=C2CC3(CCC(=C3CCC4C2C(C1O)(OC4)O)C(C)CO)C |
| InChI | InChI=1S/C20H30O4/c1-11(9-21)14-6-7-19(3)8-15-12(2)18(22)20(23)17(15)13(10-24-20)4-5-16(14)19/h11,13,17-18,21-23H,4-10H2,1-3H3 |
| InChI Key | SZORAQMTTXMFEW-UHFFFAOYSA-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) | 69.90 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-(1-Hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-1(15),6-diene-13,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/bffe6310-8705-11ee-87c9-932635782fe2.jpg "2D Structure of 6-(1-Hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-1(15),6-diene-13,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9274 | 92.74% |
| Caco-2 | + | 0.6447 | 64.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6513 | 65.13% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4822 | 48.22% |
| P-glycoprotein inhibitior | - | 0.8004 | 80.04% |
| P-glycoprotein substrate | - | 0.5557 | 55.57% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 0.6127 | 61.27% |
| CYP2D6 substrate | - | 0.7913 | 79.13% |
| CYP3A4 inhibition | - | 0.6000 | 60.00% |
| CYP2C9 inhibition | - | 0.7552 | 75.52% |
| CYP2C19 inhibition | - | 0.7601 | 76.01% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.6315 | 63.15% |
| CYP2C8 inhibition | - | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4976 | 49.76% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.5952 | 59.52% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5455 | 54.55% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6360 | 63.60% |
| Acute Oral Toxicity (c) | III | 0.5621 | 56.21% |
| Estrogen receptor binding | + | 0.8686 | 86.86% |
| Androgen receptor binding | + | 0.7159 | 71.59% |
| Thyroid receptor binding | + | 0.7661 | 76.61% |
| Glucocorticoid receptor binding | + | 0.7886 | 78.86% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.8005 | 80.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9654 | 96.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.09% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.92% | 97.79% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.41% | 92.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.84% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.30% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.21% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.52% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.51% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.14% | 96.90% |
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 | 162970851 |
| LOTUS | LTS0072119 |
| wikiData | Q105264307 |