methyl 2-[2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraenyl]phenyl]acetate
| Internal ID | 30f007b7-c725-4d30-a18f-0de1270ed7f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-[2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraenyl]phenyl]acetate |
| SMILES (Canonical) | CC(=CC(C(=O)C(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)O)CC(=O)OC)O)C)C)C)O)C |
| SMILES (Isomeric) | CC(=C[C@@H](C(=O)/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)CC(=O)OC)O)/C)/C)/C)O)C |
| InChI | InChI=1S/C29H40O6/c1-19(2)15-26(31)28(33)22(5)12-8-11-20(3)9-7-10-21(4)13-14-23-16-25(30)17-24(29(23)34)18-27(32)35-6/h9,12-13,15-17,26,30-31,34H,7-8,10-11,14,18H2,1-6H3/b20-9+,21-13+,22-12+/t26-/m0/s1 |
| InChI Key | FNUGYZQRFXZSJL-GZRHGYSKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H40O6 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of methyl 2-[2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraenyl]phenyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bb044c20-83c7-11ee-975b-0797204ca99e.jpg "2D Structure of methyl 2-[2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraenyl]phenyl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.7315 | 73.15% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8846 | 88.46% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8080 | 80.80% |
| OATP1B3 inhibitior | + | 0.8057 | 80.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8995 | 89.95% |
| P-glycoprotein inhibitior | + | 0.8198 | 81.98% |
| P-glycoprotein substrate | - | 0.6597 | 65.97% |
| CYP3A4 substrate | + | 0.5855 | 58.55% |
| CYP2C9 substrate | - | 0.5783 | 57.83% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.5240 | 52.40% |
| CYP2C9 inhibition | - | 0.5577 | 55.77% |
| CYP2C19 inhibition | + | 0.6352 | 63.52% |
| CYP2D6 inhibition | - | 0.7963 | 79.63% |
| CYP1A2 inhibition | + | 0.6973 | 69.73% |
| CYP2C8 inhibition | + | 0.5320 | 53.20% |
| CYP inhibitory promiscuity | - | 0.8038 | 80.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.7256 | 72.56% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8914 | 89.14% |
| Skin irritation | - | 0.7887 | 78.87% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4006 | 40.06% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7158 | 71.58% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7776 | 77.76% |
| Acute Oral Toxicity (c) | III | 0.4387 | 43.87% |
| Estrogen receptor binding | + | 0.8269 | 82.69% |
| Androgen receptor binding | + | 0.7045 | 70.45% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.7809 | 78.09% |
| Aromatase binding | + | 0.7173 | 71.73% |
| PPAR gamma | + | 0.7653 | 76.53% |
| Honey bee toxicity | - | 0.7986 | 79.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.85% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.74% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.55% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.06% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.37% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.73% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.08% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.85% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.33% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.27% | 95.89% |
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 | 25136077 |
| LOTUS | LTS0238110 |
| wikiData | Q104998522 |