(1R,7R)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol
| Internal ID | efe1ed2e-e04b-4f7f-a58e-077d34fb931d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,7R)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C(CCC(=CCC(CC1)C(=C)C)C)O |
| SMILES (Isomeric) | CC1=CCCC(=C)[C@@H](CCC(=CC[C@@H](CC1)C(=C)C)C)O |
| InChI | InChI=1S/C20H32O/c1-15(2)19-12-9-16(3)7-6-8-18(5)20(21)14-11-17(4)10-13-19/h7,10,19-21H,1,5-6,8-9,11-14H2,2-4H3/t19-,20-/m1/s1 |
| InChI Key | LSODKMDOJJIXMC-WOJBJXKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.8132 | 81.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4493 | 44.93% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9733 | 97.33% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6668 | 66.68% |
| P-glycoprotein inhibitior | - | 0.7751 | 77.51% |
| P-glycoprotein substrate | - | 0.8239 | 82.39% |
| CYP3A4 substrate | - | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.7945 | 79.45% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.6598 | 65.98% |
| CYP2C8 inhibition | - | 0.8216 | 82.16% |
| CYP inhibitory promiscuity | - | 0.8840 | 88.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.8967 | 89.67% |
| Eye irritation | - | 0.6864 | 68.64% |
| Skin irritation | + | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8118 | 81.18% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.7356 | 73.56% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | III | 0.6916 | 69.16% |
| Estrogen receptor binding | - | 0.5665 | 56.65% |
| Androgen receptor binding | - | 0.7097 | 70.97% |
| Thyroid receptor binding | + | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.5626 | 56.26% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | + | 0.6824 | 68.24% |
| Honey bee toxicity | - | 0.9259 | 92.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9707 | 97.07% |
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 | 93.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.54% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.91% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.38% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
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 | 162887924 |
| LOTUS | LTS0194931 |
| wikiData | Q105156691 |