3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol
| Internal ID | 348a7b53-bdd9-4da3-9242-b4d53d69a1ae |
| 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-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C |
| InChI | InChI=1S/C40H58O/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/h11-14,16-21,24,26,36,41H,15,22-23,25,27-29H2,1-10H3 |
| InChI Key | IVPWRMHMUUULLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O |
| Molecular Weight | 554.90 g/mol |
| Exact Mass | 554.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 11.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 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-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1b154b50-8646-11ee-83fd-f58cc5ebafa3.jpg "2D Structure of 3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.7666 | 76.66% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5000 | 50.00% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | - | 0.3828 | 38.28% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.5706 | 57.06% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7617 | 76.17% |
| 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 | + | 0.5514 | 55.14% |
| 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 | - | 0.9064 | 90.64% |
| Skin irritation | + | 0.5750 | 57.50% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.6436 | 64.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8673 | 86.73% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | + | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5936 | 59.36% |
| Acute Oral Toxicity (c) | III | 0.7969 | 79.69% |
| Estrogen receptor binding | + | 0.8625 | 86.25% |
| Androgen receptor binding | + | 0.7924 | 79.24% |
| Thyroid receptor binding | + | 0.7363 | 73.63% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | - | 0.6564 | 65.64% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.7962 | 79.62% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.05% | 83.82% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.81% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.46% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.60% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.50% | 91.71% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.89% | 91.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.31% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.72% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.36% | 90.17% |
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 | 75597319 |
| LOTUS | LTS0066916 |
| wikiData | Q105121217 |