3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol
| Internal ID | 6eb022dc-1066-4548-931f-db25b37477bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H60O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-19,21,24,26,32,36,41H,15,20,22-23,25,27-29H2,1-10H3 |
| InChI Key | GMIFARVLXYYPTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60O |
| Molecular Weight | 556.90 g/mol |
| Exact Mass | 556.464416533 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 11.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1fdb1b10-85b9-11ee-95cd-67f05237c51b.jpg "2D Structure of 3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.7634 | 76.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5000 | 50.00% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.6966 | 69.66% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9957 | 99.57% |
| P-glycoprotein inhibitior | + | 0.8167 | 81.67% |
| P-glycoprotein substrate | + | 0.5086 | 50.86% |
| CYP3A4 substrate | + | 0.6873 | 68.73% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7760 | 77.60% |
| CYP3A4 inhibition | - | 0.8319 | 83.19% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.8448 | 84.48% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.9248 | 92.48% |
| CYP2C8 inhibition | + | 0.4650 | 46.50% |
| CYP inhibitory promiscuity | - | 0.7528 | 75.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6730 | 67.30% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | + | 0.5750 | 57.50% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.6894 | 68.94% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8846 | 88.46% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | + | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4710 | 47.10% |
| Acute Oral Toxicity (c) | III | 0.7969 | 79.69% |
| Estrogen receptor binding | + | 0.8581 | 85.81% |
| Androgen receptor binding | + | 0.7763 | 77.63% |
| Thyroid receptor binding | + | 0.7115 | 71.15% |
| Glucocorticoid receptor binding | + | 0.7919 | 79.19% |
| Aromatase binding | - | 0.5216 | 52.16% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.69% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.82% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.85% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.32% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.47% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 85.35% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.13% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.94% | 91.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.47% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.46% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.11% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.14% | 99.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.57% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.57% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.60% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
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 | 75597279 |
| LOTUS | LTS0274679 |
| wikiData | Q105011855 |