5-Hydroxy-8-(hydroxymethyl)-12-(1-hydroxypropan-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-6-one
| Internal ID | 0211a452-35af-4634-a05f-a7e6ea5fe708 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 5-hydroxy-8-(hydroxymethyl)-12-(1-hydroxypropan-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h11-13,18,21-23H,4-10H2,1-3H3 |
| InChI Key | QNDHAMGPYFFBHA-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) | 77.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-8-(hydroxymethyl)-12-(1-hydroxypropan-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/781e9540-83d8-11ee-9ffa-0b51923f57d0.jpg "2D Structure of 5-Hydroxy-8-(hydroxymethyl)-12-(1-hydroxypropan-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7393 | 73.93% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5104 | 51.04% |
| BSEP inhibitior | - | 0.6820 | 68.20% |
| P-glycoprotein inhibitior | - | 0.8707 | 87.07% |
| P-glycoprotein substrate | - | 0.7498 | 74.98% |
| CYP3A4 substrate | + | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | - | 0.7961 | 79.61% |
| CYP2C19 inhibition | - | 0.8627 | 86.27% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.7949 | 79.49% |
| CYP2C8 inhibition | - | 0.8945 | 89.45% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8783 | 87.83% |
| Skin irritation | - | 0.5716 | 57.16% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4533 | 45.33% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5636 | 56.36% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5721 | 57.21% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | + | 0.6824 | 68.24% |
| Glucocorticoid receptor binding | + | 0.7845 | 78.45% |
| Aromatase binding | - | 0.5248 | 52.48% |
| PPAR gamma | - | 0.5055 | 50.55% |
| Honey bee toxicity | - | 0.9029 | 90.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.89% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.82% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.74% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.05% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.75% | 96.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.41% | 94.45% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.70% | 96.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.99% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.32% | 93.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.88% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814379 |
| LOTUS | LTS0086329 |
| wikiData | Q105224340 |