(1S)-4-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-12-(hydroxymethyl)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
| Internal ID | 3c310d42-ae74-49a2-b3cb-ca8bb86c056b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1S)-4-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-12-(hydroxymethyl)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O3/c1-29(15-12-16-30(2)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-18-34(28-41)19-13-17-31(3)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-23,25,35-36,38,41-43H,24,26-28H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,29-14+,30-16+,31-17+,34-18-/t35-,36+,38-/m0/s1 |
| InChI Key | KWCKOZSJPUPNQQ-NERMHUSKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H56O3 |
| Molecular Weight | 584.90 g/mol |
| Exact Mass | 584.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 9.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (1S)-4-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-12-(hydroxymethyl)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3f463ee0-8484-11ee-bc0b-371f312d7e60.jpg "2D Structure of (1S)-4-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-12-(hydroxymethyl)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.8223 | 82.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6570 | 65.70% |
| OATP2B1 inhibitior | + | 0.5757 | 57.57% |
| OATP1B1 inhibitior | + | 0.7708 | 77.08% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9964 | 99.64% |
| P-glycoprotein inhibitior | + | 0.7871 | 78.71% |
| P-glycoprotein substrate | + | 0.5888 | 58.88% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | - | 0.6971 | 69.71% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.5927 | 59.27% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.8913 | 89.13% |
| CYP2C8 inhibition | + | 0.6106 | 61.06% |
| CYP inhibitory promiscuity | - | 0.6295 | 62.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7448 | 74.48% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.8580 | 85.80% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.5645 | 56.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8111 | 81.11% |
| Micronuclear | - | 0.8841 | 88.41% |
| Hepatotoxicity | - | 0.6974 | 69.74% |
| skin sensitisation | + | 0.6661 | 66.61% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6742 | 67.42% |
| Acute Oral Toxicity (c) | III | 0.7532 | 75.32% |
| Estrogen receptor binding | + | 0.8454 | 84.54% |
| Androgen receptor binding | + | 0.6937 | 69.37% |
| Thyroid receptor binding | + | 0.7097 | 70.97% |
| Glucocorticoid receptor binding | + | 0.8676 | 86.76% |
| Aromatase binding | - | 0.5137 | 51.37% |
| PPAR gamma | + | 0.7483 | 74.83% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8829 | 88.29% |
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 | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.43% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.91% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.45% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.52% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.08% | 95.00% |
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 | 162928857 |
| LOTUS | LTS0176119 |
| wikiData | Q105146863 |