15,16-Dihydroxy-2,6,10-trimethyl-14-methylidenehexadeca-2,6,10-trien-4-one
| Internal ID | 95981c5f-0f8a-42c9-963e-583c6319099a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 15,16-dihydroxy-2,6,10-trimethyl-14-methylidenehexadeca-2,6,10-trien-4-one |
| SMILES (Canonical) | CC(=CC(=O)CC(=CCCC(=CCCC(=C)C(CO)O)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)CC(=CCCC(=CCCC(=C)C(CO)O)C)C)C |
| InChI | InChI=1S/C20H32O3/c1-15(2)12-19(22)13-17(4)10-6-8-16(3)9-7-11-18(5)20(23)14-21/h9-10,12,20-21,23H,5-8,11,13-14H2,1-4H3 |
| InChI Key | WALNBYJTLJXJLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.5874 | 58.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7498 | 74.98% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7291 | 72.91% |
| BSEP inhibitior | + | 0.5861 | 58.61% |
| P-glycoprotein inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.6594 | 65.94% |
| CYP2C9 inhibition | - | 0.7806 | 78.06% |
| CYP2C19 inhibition | - | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.8781 | 87.81% |
| CYP1A2 inhibition | - | 0.7273 | 72.73% |
| CYP2C8 inhibition | - | 0.9253 | 92.53% |
| CYP inhibitory promiscuity | - | 0.9134 | 91.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.7487 | 74.87% |
| Eye corrosion | - | 0.9284 | 92.84% |
| Eye irritation | - | 0.6407 | 64.07% |
| Skin irritation | - | 0.6614 | 66.14% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4490 | 44.90% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8602 | 86.02% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5991 | 59.91% |
| Acute Oral Toxicity (c) | III | 0.5018 | 50.18% |
| Estrogen receptor binding | - | 0.6051 | 60.51% |
| Androgen receptor binding | - | 0.7030 | 70.30% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | + | 0.5687 | 56.87% |
| Aromatase binding | + | 0.5684 | 56.84% |
| PPAR gamma | + | 0.7484 | 74.84% |
| Honey bee toxicity | - | 0.8138 | 81.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9270 | 92.70% |
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 | 92.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.15% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.60% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.17% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.17% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.99% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.88% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.15% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.63% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 82.70% | 97.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.79% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837996 |
| LOTUS | LTS0214317 |
| wikiData | Q105300311 |