(1S,4S,6S,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-carbaldehyde
| Internal ID | 05659b4b-c587-49bb-adfe-c5e21701933b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1S,4S,6S,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-carbaldehyde |
| SMILES (Canonical) | CC(=CC1C=C(C2CCC3(C(O3)CCC(=C)C2C1O)C)C=O)C |
| SMILES (Isomeric) | CC(=C[C@@H]1C=C([C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@@H]2[C@H]1O)C)C=O)C |
| InChI | InChI=1S/C20H28O3/c1-12(2)9-14-10-15(11-21)16-7-8-20(4)17(23-20)6-5-13(3)18(16)19(14)22/h9-11,14,16-19,22H,3,5-8H2,1-2,4H3/t14-,16-,17+,18+,19+,20+/m1/s1 |
| InChI Key | CFQKEQFAVMVVIF-QIXFSGBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/fd4c6e80-859e-11ee-ae0e-b7b26d6a8391.jpg "2D Structure of (1S,4S,6S,10R,11S,12R)-11-hydroxy-4-methyl-9-methylidene-12-(2-methylprop-1-enyl)-5-oxatricyclo[8.4.0.04,6]tetradec-13-ene-14-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.5300 | 53.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6633 | 66.33% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7136 | 71.36% |
| P-glycoprotein inhibitior | - | 0.8122 | 81.22% |
| P-glycoprotein substrate | - | 0.7144 | 71.44% |
| CYP3A4 substrate | + | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.5630 | 56.30% |
| CYP2C9 inhibition | - | 0.6896 | 68.96% |
| CYP2C19 inhibition | - | 0.6331 | 63.31% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | + | 0.6224 | 62.24% |
| CYP2C8 inhibition | - | 0.6476 | 64.76% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6268 | 62.68% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | + | 0.5702 | 57.02% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4512 | 45.12% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5330 | 53.30% |
| skin sensitisation | + | 0.5759 | 57.59% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7025 | 70.25% |
| Acute Oral Toxicity (c) | III | 0.6898 | 68.98% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | + | 0.5724 | 57.24% |
| Thyroid receptor binding | - | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.6178 | 61.78% |
| PPAR gamma | + | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 93.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.07% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.79% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.81% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.50% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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 | 21603462 |
| LOTUS | LTS0072059 |
| wikiData | Q104956889 |