(2Z,6S,7E,9R,13Z)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,13-trien-1-one
| Internal ID | 17e1241c-7044-44d3-9d12-44e92216748f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (2Z,6S,7E,9R,13Z)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,13-trien-1-one |
| SMILES (Canonical) | CC1=CC(=O)C=C(CCC(C=CC(CCC1)(C)O)C(C)C)C |
| SMILES (Isomeric) | C/C/1=C/C(=O)/C=C(\CC[C@H](/C=C/[C@](CCC1)(C)O)C(C)C)/C |
| InChI | InChI=1S/C20H32O2/c1-15(2)18-9-8-17(4)14-19(21)13-16(3)7-6-11-20(5,22)12-10-18/h10,12-15,18,22H,6-9,11H2,1-5H3/b12-10+,16-13-,17-14-/t18-,20-/m1/s1 |
| InChI Key | GLEHKAYEDDWOBW-BLCAFYIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8480 | 84.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6033 | 60.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein inhibitior | - | 0.7508 | 75.08% |
| P-glycoprotein substrate | - | 0.8289 | 82.89% |
| CYP3A4 substrate | + | 0.5491 | 54.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8903 | 89.03% |
| CYP3A4 inhibition | - | 0.8361 | 83.61% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.7427 | 74.27% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.7239 | 72.39% |
| CYP2C8 inhibition | - | 0.9301 | 93.01% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.5476 | 54.76% |
| Eye corrosion | - | 0.9313 | 93.13% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | + | 0.7533 | 75.33% |
| Skin corrosion | - | 0.8543 | 85.43% |
| Ames mutagenesis | - | 0.7840 | 78.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3823 | 38.23% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5536 | 55.36% |
| skin sensitisation | + | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8380 | 83.80% |
| Acute Oral Toxicity (c) | III | 0.8067 | 80.67% |
| Estrogen receptor binding | - | 0.4839 | 48.39% |
| Androgen receptor binding | - | 0.5955 | 59.55% |
| Thyroid receptor binding | + | 0.6768 | 67.68% |
| Glucocorticoid receptor binding | + | 0.7813 | 78.13% |
| Aromatase binding | - | 0.5645 | 56.45% |
| PPAR gamma | + | 0.5816 | 58.16% |
| Honey bee toxicity | - | 0.9150 | 91.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6739 | 67.39% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.69% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.07% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.93% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.54% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.28% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.08% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.54% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.53% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.08% | 96.47% |
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 | 10733338 |
| LOTUS | LTS0005919 |
| wikiData | Q105107004 |