Boletinin D
| Internal ID | 175fa239-29d0-46f2-bd53-1231b1445e71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-16(8-6-10-18(3)13-14-21)7-5-9-17(2)11-12-20(23)19(4)15-22/h8-9,13,20-23H,4-7,10-12,14-15H2,1-3H3/b16-8+,17-9+,18-13+ |
| InChI Key | VFIAQLHHYUJOJN-RCZDYDGJSA-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 |
| CHEMBL470055 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9154 | 91.54% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4711 | 47.11% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7460 | 74.60% |
| BSEP inhibitior | - | 0.6284 | 62.84% |
| P-glycoprotein inhibitior | - | 0.7915 | 79.15% |
| P-glycoprotein substrate | - | 0.8671 | 86.71% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7295 | 72.95% |
| CYP3A4 inhibition | - | 0.6679 | 66.79% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.8060 | 80.60% |
| CYP2D6 inhibition | - | 0.8663 | 86.63% |
| CYP1A2 inhibition | - | 0.7529 | 75.29% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.8509 | 85.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6983 | 69.83% |
| Eye corrosion | - | 0.9117 | 91.17% |
| Eye irritation | - | 0.8082 | 80.82% |
| Skin irritation | - | 0.7295 | 72.95% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4056 | 40.56% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6666 | 66.66% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5670 | 56.70% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | - | 0.4897 | 48.97% |
| Androgen receptor binding | - | 0.7191 | 71.91% |
| Thyroid receptor binding | + | 0.6405 | 64.05% |
| Glucocorticoid receptor binding | + | 0.6287 | 62.87% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8136 | 81.36% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8136 | 81.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.76% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.24% | 92.08% |
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 | 11416024 |
| LOTUS | LTS0241879 |
| wikiData | Q77497834 |