13-Hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one
| Internal ID | 1bb5ce9f-4274-48c1-8daf-c843c1ae4712 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H34O3/c1-15(11-8-12-17(3)20)9-7-10-16(2)13-14-18(21)19(4,5)22-6/h10-11,18,21H,7-9,12-14H2,1-6H3 |
| InChI Key | HMWOJWOBZVLXGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O3 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.8305 | 83.05% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7406 | 74.06% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9381 | 93.81% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein inhibitior | - | 0.8189 | 81.89% |
| P-glycoprotein substrate | - | 0.8681 | 86.81% |
| CYP3A4 substrate | + | 0.5222 | 52.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | - | 0.7677 | 76.77% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.8040 | 80.40% |
| CYP2C8 inhibition | - | 0.9285 | 92.85% |
| CYP inhibitory promiscuity | - | 0.9196 | 91.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.8980 | 89.80% |
| Eye irritation | - | 0.7559 | 75.59% |
| Skin irritation | + | 0.5975 | 59.75% |
| Skin corrosion | - | 0.9817 | 98.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5202 | 52.02% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5599 | 55.99% |
| skin sensitisation | + | 0.7143 | 71.43% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7806 | 78.06% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | IV | 0.5141 | 51.41% |
| Estrogen receptor binding | - | 0.6334 | 63.34% |
| Androgen receptor binding | - | 0.8561 | 85.61% |
| Thyroid receptor binding | + | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | + | 0.6007 | 60.07% |
| Aromatase binding | - | 0.5599 | 55.99% |
| PPAR gamma | - | 0.5606 | 56.06% |
| Honey bee toxicity | - | 0.7457 | 74.57% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8273 | 82.73% |
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 | 94.52% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.79% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.79% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.18% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.82% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.03% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.80% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.62% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162944364 |
| LOTUS | LTS0220875 |
| wikiData | Q105030717 |