5-[3,7,12,16,20,24-Hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
| Internal ID | 0829af14-bdc8-4b8c-acfa-4a9e5f7b410f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | CC1=C(C(C(=O)C=C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC2C(C(C(C(O2)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1=C(C(C(=O)C=C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC2C(C(C(C(O2)CO)O)O)O)C)C |
| InChI | InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3 |
| InChI Key | WCJRTUFWFLRDJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H62O7 |
| Molecular Weight | 727.00 g/mol |
| Exact Mass | 726.44955431 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 8.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 5-[3,7,12,16,20,24-Hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3656b940-7fa6-11ee-aeca-79d279d03f5f.jpg "2D Structure of 5-[3,7,12,16,20,24-Hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5080 | 50.80% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8414 | 84.14% |
| OATP2B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.7688 | 76.88% |
| OATP1B3 inhibitior | + | 0.8949 | 89.49% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9777 | 97.77% |
| P-glycoprotein inhibitior | + | 0.7655 | 76.55% |
| P-glycoprotein substrate | - | 0.6073 | 60.73% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.7380 | 73.80% |
| CYP2C19 inhibition | - | 0.8087 | 80.87% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8129 | 81.29% |
| CYP2C8 inhibition | + | 0.4579 | 45.79% |
| CYP inhibitory promiscuity | - | 0.7509 | 75.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | - | 0.7989 | 79.89% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8709 | 87.09% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5774 | 57.74% |
| skin sensitisation | - | 0.7758 | 77.58% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.7159 | 71.59% |
| Estrogen receptor binding | + | 0.7905 | 79.05% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | + | 0.6773 | 67.73% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | - | 0.4919 | 49.19% |
| PPAR gamma | + | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.7590 | 75.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8263 | 82.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.18% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.78% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.59% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
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 | 74393143 |
| LOTUS | LTS0028761 |
| wikiData | Q104200089 |