(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
| Internal ID | acaa77aa-0f26-44ce-96a7-2b9b72c675c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C\CC(C)(C)O)/C)/C |
| InChI | InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-38-36(6)29-37(41)30-39(38,7)8/h11-27,37,41-42H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16-,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-/m1/s1 |
| InChI Key | FOUGFFVPRFFMLC-JTCFSRCXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 10.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9e7fe360-85e0-11ee-b0a2-dd190459d7b7.jpg "2D Structure of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.7939 | 79.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5742 | 57.42% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.7742 | 77.42% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7981 | 79.81% |
| P-glycoprotein substrate | - | 0.5882 | 58.82% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7898 | 78.98% |
| CYP3A4 inhibition | - | 0.8188 | 81.88% |
| CYP2C9 inhibition | - | 0.8657 | 86.57% |
| CYP2C19 inhibition | - | 0.6874 | 68.74% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.9171 | 91.71% |
| CYP2C8 inhibition | - | 0.5892 | 58.92% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6565 | 65.65% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9403 | 94.03% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.5963 | 59.63% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6245 | 62.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8894 | 88.94% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | - | 0.6788 | 67.88% |
| skin sensitisation | + | 0.9346 | 93.46% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.8393 | 83.93% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.6046 | 60.46% |
| Thyroid receptor binding | + | 0.7582 | 75.82% |
| Glucocorticoid receptor binding | + | 0.7905 | 79.05% |
| Aromatase binding | - | 0.5759 | 57.59% |
| PPAR gamma | + | 0.7375 | 73.75% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8540 | 85.40% |
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 | 94.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.17% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.86% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 87.20% | 91.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.22% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.18% | 97.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.06% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.31% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.37% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
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 | 163190236 |
| LOTUS | LTS0090356 |
| wikiData | Q104998954 |