(3R,3aS,7E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,6,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid
| Internal ID | 646135b4-9a59-43e1-bf25-7b95be479df9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (3R,3aS,7E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,6,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid |
| SMILES (Canonical) | CC1CCC2C(C=C(CCC=C(CC=C1)C(=O)O)C)OC(=O)C2CN(C)C |
| SMILES (Isomeric) | CC\1CC[C@@H]2[C@H](/C=C(/CC/C=C(/C/C=C1)\C(=O)O)\C)OC(=O)[C@H]2CN(C)C |
| InChI | InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h5,7,10,13,15,18-20H,6,8-9,11-12,14H2,1-4H3,(H,24,25)/b7-5+,16-13+,17-10-/t15?,18-,19-,20-/m0/s1 |
| InChI Key | WLFVSQNOWMRTMD-ITSXAFBCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H33NO4 |
| Molecular Weight | 375.50 g/mol |
| Exact Mass | 375.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,7E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,6,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f199c8f0-8400-11ee-8f4e-2bc409e25a81.jpg "2D Structure of (3R,3aS,7E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,6,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8610 | 86.10% |
| Caco-2 | + | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7093 | 70.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | + | 0.5712 | 57.12% |
| P-glycoprotein substrate | - | 0.7199 | 71.99% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.6126 | 61.26% |
| CYP2C9 inhibition | - | 0.7890 | 78.90% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.8926 | 89.26% |
| CYP1A2 inhibition | + | 0.6726 | 67.26% |
| CYP2C8 inhibition | - | 0.7913 | 79.13% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9804 | 98.04% |
| Skin irritation | - | 0.7234 | 72.34% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4500 | 45.00% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.8194 | 81.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7005 | 70.05% |
| Acute Oral Toxicity (c) | III | 0.6561 | 65.61% |
| Estrogen receptor binding | - | 0.5176 | 51.76% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | - | 0.4749 | 47.49% |
| Aromatase binding | - | 0.5058 | 50.58% |
| PPAR gamma | - | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 95.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.14% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.79% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.82% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
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 | 45481551 |
| LOTUS | LTS0154678 |
| wikiData | Q105307935 |