(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid
| Internal ID | b080c70e-5a17-46e8-b47a-16d77ae8a546 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-15(2)18-13-11-16(3)7-5-9-19(20(21)22)10-6-8-17(4)12-14-18/h7,10,12,14-15H,5-6,8-9,11,13H2,1-4H3,(H,21,22)/b16-7+,17-12+,18-14+,19-10- |
| InChI Key | WPJBQAROQHYNMO-LFFOPEAISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7369 | 73.69% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5085 | 50.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9576 | 95.76% |
| OATP1B3 inhibitior | + | 0.8014 | 80.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | - | 0.6913 | 69.13% |
| P-glycoprotein substrate | - | 0.9477 | 94.77% |
| CYP3A4 substrate | - | 0.6252 | 62.52% |
| CYP2C9 substrate | + | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.9201 | 92.01% |
| CYP3A4 inhibition | - | 0.9117 | 91.17% |
| CYP2C9 inhibition | - | 0.6530 | 65.30% |
| CYP2C19 inhibition | - | 0.7601 | 76.01% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.7461 | 74.61% |
| CYP2C8 inhibition | - | 0.9424 | 94.24% |
| CYP inhibitory promiscuity | - | 0.8993 | 89.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.7203 | 72.03% |
| Eye irritation | - | 0.5661 | 56.61% |
| Skin irritation | + | 0.5330 | 53.30% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6463 | 64.63% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8060 | 80.60% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5802 | 58.02% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5321 | 53.21% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | - | 0.7128 | 71.28% |
| Androgen receptor binding | - | 0.5191 | 51.91% |
| Thyroid receptor binding | + | 0.6866 | 68.66% |
| Glucocorticoid receptor binding | - | 0.5554 | 55.54% |
| Aromatase binding | - | 0.5326 | 53.26% |
| PPAR gamma | + | 0.6960 | 69.60% |
| Honey bee toxicity | - | 0.9452 | 94.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 91.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.48% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.58% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.16% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.91% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102066452 |
| LOTUS | LTS0120571 |
| wikiData | Q105309975 |