6-(1-Hydroxypropan-2-yl)-12,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4,5-triol
| Internal ID | 183736f1-e534-481a-beab-3d33668f68c9 |
| 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-3,5,7-triene-1,4,5-triol |
| SMILES (Canonical) | CC(CO)C1=C(C(=C2CC3(CCCC(C3CCC2=C1)(C)C)O)O)O |
| SMILES (Isomeric) | CC(CO)C1=C(C(=C2CC3(CCCC(C3CCC2=C1)(C)C)O)O)O |
| InChI | InChI=1S/C20H30O4/c1-12(11-21)14-9-13-5-6-16-19(2,3)7-4-8-20(16,24)10-15(13)18(23)17(14)22/h9,12,16,21-24H,4-8,10-11H2,1-3H3 |
| InChI Key | NBTJLUQKBYDWKJ-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) | 80.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| 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-3,5,7-triene-1,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6-1-hydroxypropan-2-yl-1212-dimethyltricyclo940038pentadeca-357-triene-145-triol.jpg "2D Structure of 6-(1-Hydroxypropan-2-yl)-12,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6499 | 64.99% |
| Blood Brain Barrier | - | 0.6365 | 63.65% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8142 | 81.42% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.8292 | 82.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8542 | 85.42% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8730 | 87.30% |
| P-glycoprotein substrate | - | 0.7025 | 70.25% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | + | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7071 | 70.71% |
| CYP3A4 inhibition | - | 0.5685 | 56.85% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8272 | 82.72% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | - | 0.5113 | 51.13% |
| CYP2C8 inhibition | - | 0.6231 | 62.31% |
| CYP inhibitory promiscuity | - | 0.9250 | 92.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7359 | 73.59% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.6832 | 68.32% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5629 | 56.29% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6393 | 63.93% |
| skin sensitisation | - | 0.8121 | 81.21% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9246 | 92.46% |
| Acute Oral Toxicity (c) | III | 0.6386 | 63.86% |
| Estrogen receptor binding | + | 0.7580 | 75.80% |
| Androgen receptor binding | + | 0.5852 | 58.52% |
| Thyroid receptor binding | + | 0.7011 | 70.11% |
| Glucocorticoid receptor binding | + | 0.8996 | 89.96% |
| Aromatase binding | + | 0.6690 | 66.90% |
| PPAR gamma | + | 0.7435 | 74.35% |
| Honey bee toxicity | - | 0.9086 | 90.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 99.40% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.73% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.15% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.10% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.33% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.21% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.48% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75058029 |
| LOTUS | LTS0159777 |
| wikiData | Q105176986 |