(1S,2R,3S,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol
| Internal ID | 7bc5d440-a5c6-4da7-a359-eaeea34fc794 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1S,2R,3S,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol |
| SMILES (Canonical) | CC1C(CCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(C(C(CC2(C)C)O)O)C)C)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2[C@@H]([C@H]([C@H](CC2(C)C)O)O)C)/C)/C)(C)C)O |
| InChI | InChI=1S/C40H60O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,32-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t32-,33-,34-,35-,36-,37-,38+/m0/s1 |
| InChI Key | UKZNVYFIFVPGRZ-WCGTUELNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60O3 |
| Molecular Weight | 588.90 g/mol |
| Exact Mass | 588.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4c4ae8a0-8638-11ee-9b14-37a1d3a9c303.jpg "2D Structure of (1S,2R,3S,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.8134 | 81.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7057 | 70.57% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9941 | 99.41% |
| P-glycoprotein inhibitior | + | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.6237 | 62.37% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7886 | 78.86% |
| CYP3A4 inhibition | - | 0.8322 | 83.22% |
| CYP2C9 inhibition | - | 0.8458 | 84.58% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.9143 | 91.43% |
| CYP2C8 inhibition | - | 0.7082 | 70.82% |
| CYP inhibitory promiscuity | - | 0.8487 | 84.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | - | 0.5511 | 55.11% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8310 | 83.10% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | + | 0.6744 | 67.44% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5199 | 51.99% |
| Acute Oral Toxicity (c) | III | 0.7045 | 70.45% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.5871 | 58.71% |
| Thyroid receptor binding | + | 0.7267 | 72.67% |
| Glucocorticoid receptor binding | + | 0.7257 | 72.57% |
| Aromatase binding | + | 0.5389 | 53.89% |
| PPAR gamma | + | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.7511 | 75.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9212 | 92.12% |
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 | 93.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.56% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.48% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.43% | 90.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.17% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.87% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.79% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.32% | 97.25% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.52% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.08% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.34% | 95.92% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.05% | 91.03% |
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 | 11093141 |
| LOTUS | LTS0110900 |
| wikiData | Q105274987 |