(4S,6S)-1,5,5-trimethyl-4-(3-methylbut-2-enyl)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
| Internal ID | 4847ba8a-944c-45c9-a1ed-4a4ef5092c6c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes |
| IUPAC Name | (4S,6S)-1,5,5-trimethyl-4-(3-methylbut-2-enyl)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H72/c1-37(2)25-31-45-33-29-43(9)47(49(45,11)12)35-27-41(7)23-17-21-39(5)19-15-16-20-40(6)22-18-24-42(8)28-36-48-44(10)30-34-46(50(48,13)14)32-26-38(3)4/h15-30,35-36,45-48H,31-34H2,1-14H3/b16-15+,21-17+,22-18+,35-27+,36-28+,39-19+,40-20+,41-23+,42-24+/t45-,46+,47-,48+ |
| InChI Key | NTGKQTNJZISUML-XYEKJASUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H72 |
| Molecular Weight | 673.10 g/mol |
| Exact Mass | 672.56340230 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 17.00 |
| Atomic LogP (AlogP) | 15.48 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (4S,6S)-1,5,5-trimethyl-4-(3-methylbut-2-enyl)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/8319e530-863f-11ee-aad6-f70516543088.jpg "2D Structure of (4S,6S)-1,5,5-trimethyl-4-(3-methylbut-2-enyl)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.8256 | 82.56% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4875 | 48.75% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.8396 | 83.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7997 | 79.97% |
| P-glycoprotein substrate | - | 0.7303 | 73.03% |
| CYP3A4 substrate | + | 0.5756 | 57.56% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.7404 | 74.04% |
| CYP2C9 inhibition | - | 0.7424 | 74.24% |
| CYP2C19 inhibition | - | 0.6103 | 61.03% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.8415 | 84.15% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | + | 0.8490 | 84.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.6975 | 69.75% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | + | 0.5844 | 58.44% |
| Skin corrosion | - | 0.8510 | 85.10% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9532 | 95.32% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5498 | 54.98% |
| skin sensitisation | + | 0.9431 | 94.31% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5634 | 56.34% |
| Nephrotoxicity | + | 0.5100 | 51.00% |
| Acute Oral Toxicity (c) | III | 0.8065 | 80.65% |
| Estrogen receptor binding | + | 0.8444 | 84.44% |
| Androgen receptor binding | + | 0.6182 | 61.82% |
| Thyroid receptor binding | + | 0.7028 | 70.28% |
| Glucocorticoid receptor binding | + | 0.6784 | 67.84% |
| Aromatase binding | - | 0.5336 | 53.36% |
| PPAR gamma | + | 0.7587 | 75.87% |
| Honey bee toxicity | - | 0.8191 | 81.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 94.82% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.34% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.32% | 94.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.05% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163057491 |
| LOTUS | LTS0099292 |
| wikiData | Q105185439 |