4-Dihydrocyclofarnesine S
| Internal ID | 5649802a-b2d4-40f3-a74b-e854ee429056 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-4,6,6-trimethylcyclohex-4-ene-1,3-diol |
| SMILES (Canonical) | CC1=C(C(C(CC1O)O)(C)C)C=CC(=CCO)C |
| SMILES (Isomeric) | CC1=C(C(C(CC1O)O)(C)C)/C=C/C(=C/CO)/C |
| InChI | InChI=1S/C15H24O3/c1-10(7-8-16)5-6-12-11(2)13(17)9-14(18)15(12,3)4/h5-7,13-14,16-18H,8-9H2,1-4H3/b6-5+,10-7+ |
| InChI Key | LGDQPQUPLCETOX-WEYXYWBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.7650 | 76.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6110 | 61.10% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein inhibitior | - | 0.9510 | 95.10% |
| P-glycoprotein substrate | - | 0.7570 | 75.70% |
| CYP3A4 substrate | + | 0.5255 | 52.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7827 | 78.27% |
| CYP3A4 inhibition | - | 0.8188 | 81.88% |
| CYP2C9 inhibition | - | 0.8331 | 83.31% |
| CYP2C19 inhibition | - | 0.6871 | 68.71% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8053 | 80.53% |
| CYP2C8 inhibition | - | 0.8247 | 82.47% |
| CYP inhibitory promiscuity | - | 0.7396 | 73.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.6270 | 62.70% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.6435 | 64.35% |
| Skin corrosion | - | 0.9002 | 90.02% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6808 | 68.08% |
| Micronuclear | - | 0.8682 | 86.82% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6036 | 60.36% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4817 | 48.17% |
| Acute Oral Toxicity (c) | III | 0.7042 | 70.42% |
| Estrogen receptor binding | - | 0.7547 | 75.47% |
| Androgen receptor binding | - | 0.8165 | 81.65% |
| Thyroid receptor binding | - | 0.6783 | 67.83% |
| Glucocorticoid receptor binding | - | 0.8541 | 85.41% |
| Aromatase binding | - | 0.5907 | 59.07% |
| PPAR gamma | + | 0.5195 | 51.95% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4318 | 43.18% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.54% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.09% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.45% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.43% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.09% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.68% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.36% | 85.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
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 | 139590777 |
| LOTUS | LTS0268189 |
| wikiData | Q105151294 |