2-[2,31-Dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 06f7815a-2a5f-4f1f-b68b-28058db25df9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2-[2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)C(C)(C)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)C(C)(C)O)O)O)O |
| InChI | InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3 |
| InChI Key | ZYYNEJWFGGVJQZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C52H76O12 |
| Molecular Weight | 893.20 g/mol |
| Exact Mass | 892.53367786 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.52 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 2-[2,31-Dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b2b5c6b0-866a-11ee-99fd-ab9d97473d0c.jpg "2D Structure of 2-[2,31-Dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6206 | 62.06% |
| Caco-2 | - | 0.8549 | 85.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7026 | 70.26% |
| OATP2B1 inhibitior | + | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9804 | 98.04% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | - | 0.8187 | 81.87% |
| CYP3A4 substrate | + | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 0.8091 | 80.91% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8758 | 87.58% |
| CYP2C9 inhibition | - | 0.8097 | 80.97% |
| CYP2C19 inhibition | - | 0.7657 | 76.57% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.9257 | 92.57% |
| CYP2C8 inhibition | - | 0.7490 | 74.90% |
| CYP inhibitory promiscuity | - | 0.6036 | 60.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4569 | 45.69% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.5114 | 51.14% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8373 | 83.73% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5650 | 56.50% |
| skin sensitisation | - | 0.7092 | 70.92% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4900 | 49.00% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | + | 0.7859 | 78.59% |
| Androgen receptor binding | - | 0.5080 | 50.80% |
| Thyroid receptor binding | + | 0.6714 | 67.14% |
| Glucocorticoid receptor binding | + | 0.7037 | 70.37% |
| Aromatase binding | + | 0.5648 | 56.48% |
| PPAR gamma | + | 0.7478 | 74.78% |
| Honey bee toxicity | - | 0.6303 | 63.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8266 | 82.66% |
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 | 93.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.30% | 94.73% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.86% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.82% | 97.36% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.11% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.75% | 91.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.58% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.47% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.14% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.06% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.88% | 89.50% |
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 | 186091 |
| LOTUS | LTS0244365 |
| wikiData | Q105386559 |