(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
| Internal ID | 56acafcf-fa96-4c12-86c0-30a868189549 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione |
| SMILES (Canonical) | CC1CCC(CCC(C(=O)CCC(CC(=O)C1)C)C)C(=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](CC[C@H](C(=O)CC[C@@H](CC(=O)C1)C)C)C(=C)C |
| InChI | InChI=1S/C20H34O2/c1-14(2)18-9-6-15(3)12-19(21)13-16(4)7-11-20(22)17(5)8-10-18/h15-18H,1,6-13H2,2-5H3/t15-,16-,17+,18-/m0/s1 |
| InChI Key | UJGSGRUKHMYDMU-FJIDUMEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7757 | 77.57% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6276 | 62.76% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.8827 | 88.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6059 | 60.59% |
| P-glycoprotein inhibitior | - | 0.7253 | 72.53% |
| P-glycoprotein substrate | - | 0.8057 | 80.57% |
| CYP3A4 substrate | - | 0.5247 | 52.47% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8146 | 81.46% |
| CYP2C9 inhibition | - | 0.8761 | 87.61% |
| CYP2C19 inhibition | - | 0.7561 | 75.61% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.5996 | 59.96% |
| CYP2C8 inhibition | - | 0.8564 | 85.64% |
| CYP inhibitory promiscuity | - | 0.9154 | 91.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.8806 | 88.06% |
| Eye irritation | + | 0.6410 | 64.10% |
| Skin irritation | + | 0.5643 | 56.43% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.8028 | 80.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4186 | 41.86% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.7785 | 77.85% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | III | 0.6545 | 65.45% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6788 | 67.88% |
| Thyroid receptor binding | + | 0.5282 | 52.82% |
| Glucocorticoid receptor binding | + | 0.6074 | 60.74% |
| Aromatase binding | - | 0.6632 | 66.32% |
| PPAR gamma | - | 0.5318 | 53.18% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.87% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.71% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.12% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.57% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.07% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.07% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56834684 |
| LOTUS | LTS0154052 |
| wikiData | Q105273926 |