(2E,7R,10E,14E)-2,10,14-trimethyl-6-methylidenehexadeca-2,10,14-triene-1,7,16-triol
| Internal ID | abdea2b8-5792-4e14-adf0-b010c25d05e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (2E,7R,10E,14E)-2,10,14-trimethyl-6-methylidenehexadeca-2,10,14-triene-1,7,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-16(7-5-8-17(2)13-14-21)11-12-20(23)19(4)10-6-9-18(3)15-22/h7,9,13,20-23H,4-6,8,10-12,14-15H2,1-3H3/b16-7+,17-13+,18-9+/t20-/m1/s1 |
| InChI Key | SLESHBGGKCSEJE-AGGYWFJOSA-N |
| Popularity | 2 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 | 4.40 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | + | 0.6138 | 61.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5093 | 50.93% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | - | 0.5145 | 51.45% |
| P-glycoprotein inhibitior | - | 0.7290 | 72.90% |
| P-glycoprotein substrate | - | 0.8247 | 82.47% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7295 | 72.95% |
| CYP3A4 inhibition | - | 0.5678 | 56.78% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.8589 | 85.89% |
| CYP2D6 inhibition | - | 0.8915 | 89.15% |
| CYP1A2 inhibition | - | 0.8120 | 81.20% |
| CYP2C8 inhibition | - | 0.8972 | 89.72% |
| CYP inhibitory promiscuity | - | 0.8726 | 87.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.7262 | 72.62% |
| Eye corrosion | - | 0.8528 | 85.28% |
| Eye irritation | - | 0.7753 | 77.53% |
| Skin irritation | - | 0.7512 | 75.12% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4168 | 41.68% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5266 | 52.66% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | - | 0.6086 | 60.86% |
| Androgen receptor binding | - | 0.7039 | 70.39% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.6107 | 61.07% |
| Aromatase binding | - | 0.5495 | 54.95% |
| PPAR gamma | + | 0.7869 | 78.69% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8532 | 85.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.73% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.03% | 97.29% |
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 | 162890299 |
| LOTUS | LTS0059238 |
| wikiData | Q105255239 |