pyran-2-one;5,8,11-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-ol
| Internal ID | 69319329-9232-434b-9aa0-62fce3a29cf3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | pyran-2-one;5,8,11-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-ol |
| SMILES (Canonical) | CC1CC2C(CCC3C2(CCC(C3)O)C)C45C1CC(C4O5)C.C1=CC(=O)OC=C1 |
| SMILES (Isomeric) | CC1CC2C(CCC3C2(CCC(C3)O)C)C45C1CC(C4O5)C.C1=CC(=O)OC=C1 |
| InChI | InChI=1S/C20H32O2.C5H4O2/c1-11-8-17-15(20-16(11)9-12(2)18(20)22-20)5-4-13-10-14(21)6-7-19(13,17)3;6-5-3-1-2-4-7-5/h11-18,21H,4-10H2,1-3H3;1-4H |
| InChI Key | JVFBQWPOOUTGNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of pyran-2-one;5,8,11-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-ol](https://plantaedb.com/storage/docs/compounds/2023/07/pyran-2-one5811-trimethyl-3-oxapentacyclo88002402701116octadecan-14-ol.jpg "2D Structure of pyran-2-one;5,8,11-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7311 | 73.11% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | - | 0.2482 | 24.82% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.9640 | 96.40% |
| P-glycoprotein inhibitior | - | 0.8580 | 85.80% |
| P-glycoprotein substrate | - | 0.6554 | 65.54% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 0.6134 | 61.34% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | - | 0.7088 | 70.88% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.6498 | 64.98% |
| CYP2C8 inhibition | + | 0.4788 | 47.88% |
| CYP inhibitory promiscuity | - | 0.9707 | 97.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8464 | 84.64% |
| Skin irritation | - | 0.6109 | 61.09% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6969 | 69.69% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8460 | 84.60% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.6616 | 66.16% |
| Androgen receptor binding | + | 0.6934 | 69.34% |
| Thyroid receptor binding | + | 0.7190 | 71.90% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | + | 0.6224 | 62.24% |
| PPAR gamma | - | 0.5505 | 55.05% |
| Honey bee toxicity | - | 0.8079 | 80.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 | 97.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.41% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.74% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 87.83% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.45% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.30% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.00% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.49% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.62% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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