13-(2,5-Dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol
| Internal ID | 02cddb6b-82bd-4346-9067-cddf53f5977c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol |
| SMILES (Canonical) | CC1=CC(=CC(=C1OC)CC=C(C)CC(C=C(C)CCC=C(C)C(CC2C(O2)(C)C)O)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1OC)CC=C(C)CC(C=C(C)CCC=C(C)C(CC2C(O2)(C)C)O)O)OC |
| InChI | InChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h11-12,14,16-17,24,26-27,30-31H,9-10,13,15,18H2,1-8H3 |
| InChI Key | SWSVYTJJPVISMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.6125 | 61.25% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7337 | 73.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | + | 0.7346 | 73.46% |
| P-glycoprotein substrate | - | 0.5686 | 56.86% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3854 | 38.54% |
| CYP3A4 inhibition | + | 0.5639 | 56.39% |
| CYP2C9 inhibition | - | 0.5945 | 59.45% |
| CYP2C19 inhibition | + | 0.5976 | 59.76% |
| CYP2D6 inhibition | - | 0.8814 | 88.14% |
| CYP1A2 inhibition | + | 0.5226 | 52.26% |
| CYP2C8 inhibition | + | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | - | 0.5987 | 59.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8282 | 82.82% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8415 | 84.15% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6445 | 64.45% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7523 | 75.23% |
| Acute Oral Toxicity (c) | III | 0.4803 | 48.03% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6365 | 63.65% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | + | 0.6173 | 61.73% |
| PPAR gamma | + | 0.7468 | 74.68% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 98.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.59% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.36% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.88% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.05% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.12% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.66% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.15% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.17% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.87% | 89.44% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.30% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.08% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.01% | 93.10% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.19% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.14% | 97.21% |
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 | 74052778 |
| LOTUS | LTS0226044 |
| wikiData | Q105262857 |