13-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoic acid
| Internal ID | cd38ea44-2ff7-444f-b7a6-b56bfd4e7853 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 13-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O10/c1-12-19(2)13-20(3)14-25(8)33(46-36-32(41)31(40)34(44-11)28(18-37)45-36)26(9)16-23(6)29(38)21(4)15-22(5)30(39)24(7)17-27(10)35(42)43/h14-17,19-21,24,26,28-34,36-41H,12-13,18H2,1-11H3,(H,42,43) |
| InChI Key | HFPOGONGEYLMHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O10 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 13-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/202204b0-8602-11ee-b22d-cd93e881c334.jpg "2D Structure of 13-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7596 | 75.96% |
| Caco-2 | - | 0.8522 | 85.22% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6596 | 65.96% |
| P-glycoprotein inhibitior | + | 0.6704 | 67.04% |
| P-glycoprotein substrate | - | 0.6428 | 64.28% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | - | 0.8461 | 84.61% |
| CYP2C9 inhibition | - | 0.8815 | 88.15% |
| CYP2C19 inhibition | - | 0.7338 | 73.38% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.7976 | 79.76% |
| CYP2C8 inhibition | - | 0.5704 | 57.04% |
| CYP inhibitory promiscuity | - | 0.8524 | 85.24% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7125 | 71.25% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5163 | 51.63% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5893 | 58.93% |
| skin sensitisation | - | 0.8428 | 84.28% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5779 | 57.79% |
| Acute Oral Toxicity (c) | III | 0.6729 | 67.29% |
| Estrogen receptor binding | + | 0.7389 | 73.89% |
| Androgen receptor binding | + | 0.6132 | 61.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6811 | 68.11% |
| Aromatase binding | + | 0.5977 | 59.77% |
| PPAR gamma | + | 0.6445 | 64.45% |
| Honey bee toxicity | - | 0.6949 | 69.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7141 | 71.41% |
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 | 97.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.91% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.57% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.30% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.95% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.57% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.48% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.47% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.10% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.87% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.82% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.49% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.21% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.98% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.00% | 100.00% |
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 | 85286345 |
| LOTUS | LTS0098956 |
| wikiData | Q104167800 |