6-(1-Hydroxypropan-2-yl)-12,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-1,4-diol
| Internal ID | e64b6560-4baf-42a7-8f35-32cc8d641589 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 6-(1-hydroxypropan-2-yl)-12,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-1,4-diol |
| SMILES (Canonical) | CC(CO)C1=CC2=C(CC3(CCCC(C3CC2)(C)C)O)C(=C1)O |
| SMILES (Isomeric) | CC(CO)C1=CC2=C(CC3(CCCC(C3CC2)(C)C)O)C(=C1)O |
| InChI | InChI=1S/C20H30O3/c1-13(12-21)15-9-14-5-6-18-19(2,3)7-4-8-20(18,23)11-16(14)17(22)10-15/h9-10,13,18,21-23H,4-8,11-12H2,1-3H3 |
| InChI Key | COMHOTMCPZTNFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-(1-Hydroxypropan-2-yl)-12,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6-1-hydroxypropan-2-yl-1212-dimethyltricyclo940038pentadeca-3846-triene-14-diol.jpg "2D Structure of 6-(1-Hydroxypropan-2-yl)-12,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.7792 | 77.92% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7713 | 77.13% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.8245 | 82.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8792 | 87.92% |
| BSEP inhibitior | + | 0.6478 | 64.78% |
| P-glycoprotein inhibitior | - | 0.8496 | 84.96% |
| P-glycoprotein substrate | - | 0.7201 | 72.01% |
| CYP3A4 substrate | + | 0.5596 | 55.96% |
| CYP2C9 substrate | + | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.6791 | 67.91% |
| CYP3A4 inhibition | - | 0.6506 | 65.06% |
| CYP2C9 inhibition | - | 0.7872 | 78.72% |
| CYP2C19 inhibition | - | 0.7717 | 77.17% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | + | 0.5748 | 57.48% |
| CYP2C8 inhibition | - | 0.6071 | 60.71% |
| CYP inhibitory promiscuity | - | 0.8058 | 80.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7142 | 71.42% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9228 | 92.28% |
| Skin irritation | - | 0.7851 | 78.51% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4006 | 40.06% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7018 | 70.18% |
| skin sensitisation | - | 0.7517 | 75.17% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9293 | 92.93% |
| Acute Oral Toxicity (c) | III | 0.7306 | 73.06% |
| Estrogen receptor binding | + | 0.7983 | 79.83% |
| Androgen receptor binding | + | 0.5291 | 52.91% |
| Thyroid receptor binding | + | 0.7887 | 78.87% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | + | 0.5966 | 59.66% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 99.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.88% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.27% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.05% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.17% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.55% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.94% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.37% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.28% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75058030 |
| LOTUS | LTS0070270 |
| wikiData | Q104967154 |