1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
| Internal ID | b19fed74-ab65-4c25-b61a-adfd649f39e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes |
| IUPAC Name | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)C)C |
| InChI | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14?,27-25+,28-26?,31-17+,32-18?,33-21+,34-22? |
| InChI Key | OENHQHLEOONYIE-UKMVMLAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56 |
| Molecular Weight | 536.90 g/mol |
| Exact Mass | 536.438201786 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 13.50 |
| Atomic LogP (AlogP) | 12.61 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/358563c0-7e89-11ee-a94a-2593c84c453f.jpg "2D Structure of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.7381 | 73.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5844 | 58.44% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | - | 0.7738 | 77.38% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9969 | 99.69% |
| P-glycoprotein inhibitior | + | 0.8647 | 86.47% |
| P-glycoprotein substrate | - | 0.9400 | 94.00% |
| CYP3A4 substrate | + | 0.5843 | 58.43% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.9290 | 92.90% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.8157 | 81.57% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9116 | 91.16% |
| Eye irritation | - | 0.8769 | 87.69% |
| Skin irritation | - | 0.5936 | 59.36% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8894 | 88.94% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5251 | 52.51% |
| skin sensitisation | + | 0.8891 | 88.91% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6051 | 60.51% |
| Nephrotoxicity | + | 0.7935 | 79.35% |
| Acute Oral Toxicity (c) | III | 0.8007 | 80.07% |
| Estrogen receptor binding | + | 0.8648 | 86.48% |
| Androgen receptor binding | + | 0.8077 | 80.77% |
| Thyroid receptor binding | + | 0.7766 | 77.66% |
| Glucocorticoid receptor binding | + | 0.7608 | 76.08% |
| Aromatase binding | - | 0.8515 | 85.15% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 95.27% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 94.77% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 94.33% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.07% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.13% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.99% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.67% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.65% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.11% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.70% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 152743364 |
| LOTUS | LTS0110068 |
| wikiData | Q105190413 |