(4R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene
| Internal ID | b33a8a24-7be3-4ce3-9ea3-e827996ba829 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes |
| IUPAC Name | (4R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+/t43-,44-/m1/s1 |
| InChI Key | DFDWGGSDLBSJMW-LUMKLSPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H64 |
| Molecular Weight | 605.00 g/mol |
| Exact Mass | 604.500802041 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 16.30 |
| Atomic LogP (AlogP) | 14.21 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (4R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/adc883a0-7f25-11ee-b049-673f1011a8b6.jpg "2D Structure of (4R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.7840 | 78.40% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4888 | 48.88% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | - | 0.3476 | 34.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.8303 | 83.03% |
| P-glycoprotein substrate | - | 0.6498 | 64.98% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.8964 | 89.64% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | - | 0.8994 | 89.94% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.8494 | 84.94% |
| CYP2C8 inhibition | - | 0.6999 | 69.99% |
| CYP inhibitory promiscuity | - | 0.5262 | 52.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Warning | 0.5013 | 50.13% |
| Eye corrosion | - | 0.8211 | 82.11% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | + | 0.7380 | 73.80% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9693 | 96.93% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5748 | 57.48% |
| skin sensitisation | + | 0.9466 | 94.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4782 | 47.82% |
| Acute Oral Toxicity (c) | III | 0.9031 | 90.31% |
| Estrogen receptor binding | + | 0.8645 | 86.45% |
| Androgen receptor binding | + | 0.6748 | 67.48% |
| Thyroid receptor binding | + | 0.7548 | 75.48% |
| Glucocorticoid receptor binding | - | 0.4806 | 48.06% |
| Aromatase binding | - | 0.6644 | 66.44% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.7904 | 79.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.37% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.00% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.99% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.76% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.49% | 90.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.10% | 85.30% |
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 | 162875205 |
| LOTUS | LTS0089875 |
| wikiData | Q104977795 |