2-[(2-Hydroxy-5-methoxy-3-methylphenyl)methyl]-1-(3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl)-3-methylbut-3-en-1-one
| Internal ID | daeb1b07-c8f5-4df6-9b29-aacccf42cb90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-(3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl)-3-methylbut-3-en-1-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC(C(=C)C)C(=O)C2C3(CCCC3(C24CC(C(O4)(C)C)O)C)C)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)CC(C(=C)C)C(=O)C2C3(CCCC3(C24CC(C(O4)(C)C)O)C)C)OC |
| InChI | InChI=1S/C28H40O5/c1-16(2)20(14-18-13-19(32-8)12-17(3)22(18)30)23(31)24-26(6)10-9-11-27(26,7)28(24)15-21(29)25(4,5)33-28/h12-13,20-21,24,29-30H,1,9-11,14-15H2,2-8H3 |
| InChI Key | WQCXZBSIYMMXSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[(2-Hydroxy-5-methoxy-3-methylphenyl)methyl]-1-(3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl)-3-methylbut-3-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd41e6d0-85ee-11ee-b292-4d317b2f4196.jpg "2D Structure of 2-[(2-Hydroxy-5-methoxy-3-methylphenyl)methyl]-1-(3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl)-3-methylbut-3-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.5081 | 50.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.8758 | 87.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9240 | 92.40% |
| P-glycoprotein inhibitior | - | 0.4294 | 42.94% |
| P-glycoprotein substrate | - | 0.6047 | 60.47% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7071 | 70.71% |
| CYP3A4 inhibition | + | 0.6093 | 60.93% |
| CYP2C9 inhibition | + | 0.5267 | 52.67% |
| CYP2C19 inhibition | + | 0.5583 | 55.83% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | + | 0.6205 | 62.05% |
| CYP2C8 inhibition | + | 0.6428 | 64.28% |
| CYP inhibitory promiscuity | - | 0.7902 | 79.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8573 | 85.73% |
| Skin irritation | - | 0.7018 | 70.18% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4916 | 49.16% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5526 | 55.26% |
| skin sensitisation | - | 0.7507 | 75.07% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8545 | 85.45% |
| Acute Oral Toxicity (c) | II | 0.3105 | 31.05% |
| Estrogen receptor binding | + | 0.7742 | 77.42% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | + | 0.8328 | 83.28% |
| PPAR gamma | + | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 99.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.29% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.26% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.17% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.25% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.66% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.55% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.42% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.13% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14412722 |
| LOTUS | LTS0146605 |
| wikiData | Q104395439 |