(1S,4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol
| Internal ID | 3cde1fc3-20e9-44e2-9625-9b94aa82e22a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1S,4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O/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/h11-14,16-26,28,36-38,41H,15,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37-,38-/m1/s1 |
| InChI Key | OYMLZZKQOAPEGO-TUQMFDARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 11.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1S,4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3d548c10-8553-11ee-9485-5febf5e22049.jpg "2D Structure of (1S,4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.7851 | 78.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4717 | 47.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9937 | 99.37% |
| P-glycoprotein inhibitior | + | 0.7808 | 78.08% |
| P-glycoprotein substrate | - | 0.6923 | 69.23% |
| CYP3A4 substrate | + | 0.6182 | 61.82% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7760 | 77.60% |
| CYP3A4 inhibition | - | 0.8633 | 86.33% |
| CYP2C9 inhibition | - | 0.8497 | 84.97% |
| CYP2C19 inhibition | - | 0.7495 | 74.95% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.8700 | 87.00% |
| CYP2C8 inhibition | - | 0.5988 | 59.88% |
| CYP inhibitory promiscuity | - | 0.7556 | 75.56% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9687 | 96.87% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | + | 0.7304 | 73.04% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.7679 | 76.79% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8938 | 89.38% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6247 | 62.47% |
| skin sensitisation | + | 0.8394 | 83.94% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6451 | 64.51% |
| Acute Oral Toxicity (c) | III | 0.8498 | 84.98% |
| Estrogen receptor binding | + | 0.8070 | 80.70% |
| Androgen receptor binding | + | 0.5404 | 54.04% |
| Thyroid receptor binding | + | 0.6942 | 69.42% |
| Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
| Aromatase binding | - | 0.5609 | 56.09% |
| PPAR gamma | + | 0.7436 | 74.36% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8963 | 89.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.70% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.05% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.88% | 95.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.82% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.59% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.52% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.17% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.85% | 91.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.21% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.51% | 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 | 50993263 |
| LOTUS | LTS0220047 |
| wikiData | Q105203403 |