(1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-diene-11,16,17,21-tetrol
| Internal ID | 301af29f-40f5-4fb0-b145-6674a4fceac0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-diene-11,16,17,21-tetrol |
| SMILES (Canonical) | CC(C)C1=C2C3C(C=C4C5C(C3(CCC2(CC1)C)C)OC6C5(C(C(CO6)O)(OC4OC)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3[C@@H](C=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]6[C@@]5([C@]([C@@H](CO6)O)(O[C@H]4OC)O)O)O |
| InChI | InChI=1S/C26H38O8/c1-12(2)13-6-7-23(3)8-9-24(4)19(17(13)23)15(27)10-14-18-20(24)33-22-25(18,29)26(30,16(28)11-32-22)34-21(14)31-5/h10,12,15-16,18-22,27-30H,6-9,11H2,1-5H3/t15-,16-,18-,19-,20+,21-,22+,23-,24-,25+,26+/m1/s1 |
| InChI Key | BFGPGDSRRTWFPZ-IMCWKIMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-diene-11,16,17,21-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/4dc3a540-86ac-11ee-9881-9b2a92257f05.jpg "2D Structure of (1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-diene-11,16,17,21-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9006 | 90.06% |
| Caco-2 | - | 0.7324 | 73.24% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5511 | 55.11% |
| P-glycoprotein inhibitior | - | 0.6374 | 63.74% |
| P-glycoprotein substrate | + | 0.5777 | 57.77% |
| CYP3A4 substrate | + | 0.6930 | 69.30% |
| CYP2C9 substrate | - | 0.7878 | 78.78% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.7823 | 78.23% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | + | 0.5547 | 55.47% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5361 | 53.61% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.5980 | 59.80% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5088 | 50.88% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5032 | 50.32% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.4350 | 43.50% |
| Estrogen receptor binding | + | 0.6006 | 60.06% |
| Androgen receptor binding | + | 0.7119 | 71.19% |
| Thyroid receptor binding | + | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.6182 | 61.82% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.5669 | 56.69% |
| Honey bee toxicity | - | 0.6597 | 65.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9511 | 95.11% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.44% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.91% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.98% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.90% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.65% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.83% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.25% | 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 | 162993303 |
| LOTUS | LTS0270800 |
| wikiData | Q104934113 |