16-(2,5-Dimethoxy-3-methylphenyl)-2,12-dihydroxy-2,6,10,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one
| Internal ID | 38b9d9d1-b8ca-4c34-b052-126868b4621e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 16-(2,5-dimethoxy-3-methylphenyl)-2,12-dihydroxy-2,6,10,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O5/c1-20(10-9-11-22(3)27(31)14-15-29(5,6)32)16-25(30)17-21(2)12-13-24-19-26(33-7)18-23(4)28(24)34-8/h11-12,14-16,18-19,25,30,32H,9-10,13,17H2,1-8H3 |
| InChI Key | BVTJMCGJOBEDRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.6209 | 62.09% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8881 | 88.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | + | 0.8233 | 82.33% |
| P-glycoprotein substrate | - | 0.5609 | 56.09% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | + | 0.5224 | 52.24% |
| CYP2C9 inhibition | - | 0.5596 | 55.96% |
| CYP2C19 inhibition | + | 0.5834 | 58.34% |
| CYP2D6 inhibition | - | 0.8553 | 85.53% |
| CYP1A2 inhibition | + | 0.5709 | 57.09% |
| CYP2C8 inhibition | + | 0.5153 | 51.53% |
| CYP inhibitory promiscuity | - | 0.6687 | 66.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7393 | 73.93% |
| Carcinogenicity (trinary) | Non-required | 0.7109 | 71.09% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.6226 | 62.26% |
| Skin corrosion | - | 0.9791 | 97.91% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8833 | 88.33% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6077 | 60.77% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7910 | 79.10% |
| Acute Oral Toxicity (c) | III | 0.5688 | 56.88% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | - | 0.5309 | 53.09% |
| Thyroid receptor binding | + | 0.6990 | 69.90% |
| Glucocorticoid receptor binding | + | 0.6991 | 69.91% |
| Aromatase binding | + | 0.6428 | 64.28% |
| PPAR gamma | + | 0.7083 | 70.83% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 98.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.77% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.40% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.59% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.41% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.95% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.30% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.03% | 91.07% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.43% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.68% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.58% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.50% | 85.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.04% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72728601 |
| LOTUS | LTS0164459 |
| wikiData | Q104946844 |