5,9,13-Trimethyl-2-propan-2-ylcyclotetradeca-3,8,12-triene-1,2,5-triol
| Internal ID | 2d20fba6-361e-445a-8ec9-34ad0cbb415d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-3,8,12-triene-1,2,5-triol |
| SMILES (Canonical) | CC1=CCCC(C=CC(C(CC(=CCC1)C)O)(C(C)C)O)(C)O |
| SMILES (Isomeric) | CC1=CCCC(C=CC(C(CC(=CCC1)C)O)(C(C)C)O)(C)O |
| InChI | InChI=1S/C20H34O3/c1-15(2)20(23)13-12-19(5,22)11-7-10-16(3)8-6-9-17(4)14-18(20)21/h9-10,12-13,15,18,21-23H,6-8,11,14H2,1-5H3 |
| InChI Key | JRYGWMKIMPAFIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6953 | 69.53% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9542 | 95.42% |
| OATP1B3 inhibitior | + | 0.9714 | 97.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6261 | 62.61% |
| P-glycoprotein inhibitior | - | 0.8681 | 86.81% |
| P-glycoprotein substrate | - | 0.8023 | 80.23% |
| CYP3A4 substrate | + | 0.5224 | 52.24% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.7815 | 78.15% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.8358 | 83.58% |
| CYP2C8 inhibition | - | 0.8068 | 80.68% |
| CYP inhibitory promiscuity | - | 0.9369 | 93.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8124 | 81.24% |
| Skin irritation | + | 0.5156 | 51.56% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6940 | 69.40% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5568 | 55.68% |
| skin sensitisation | + | 0.6282 | 62.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5162 | 51.62% |
| Acute Oral Toxicity (c) | III | 0.5916 | 59.16% |
| Estrogen receptor binding | - | 0.5701 | 57.01% |
| Androgen receptor binding | - | 0.5483 | 54.83% |
| Thyroid receptor binding | + | 0.7292 | 72.92% |
| Glucocorticoid receptor binding | + | 0.7005 | 70.05% |
| Aromatase binding | - | 0.4880 | 48.80% |
| PPAR gamma | + | 0.5762 | 57.62% |
| Honey bee toxicity | - | 0.8574 | 85.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
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 | 95.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.27% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.84% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.31% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.60% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.87% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.36% | 97.09% |
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 | 72727942 |
| LOTUS | LTS0011505 |
| wikiData | Q105134186 |