(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,22S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22-triol
| Internal ID | 648214ee-7683-4bcb-9180-e57dd63f35d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,22S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-24(2)13-20-29(22(33)14-24)17-35-30(20)12-8-19-25(3)10-9-21(32)26(4,16-31)18(25)7-11-27(19,5)28(30,6)15-23(29)34/h18-23,31-34H,7-17H2,1-6H3/t18-,19-,20-,21+,22+,23-,25+,26+,27-,28+,29-,30+/m1/s1 |
| InChI Key | RWMKNLUNUWIMAO-FOKVQKJISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,22S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22-triol](https://plantaedb.com/storage/docs/compounds/2023/11/25ba0020-84f4-11ee-9f8d-3f041357d6f8.jpg "2D Structure of (1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,22S)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9435 | 94.35% |
| Caco-2 | - | 0.6430 | 64.30% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4984 | 49.84% |
| OATP2B1 inhibitior | - | 0.5786 | 57.86% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6858 | 68.58% |
| BSEP inhibitior | + | 0.8203 | 82.03% |
| P-glycoprotein inhibitior | - | 0.7105 | 71.05% |
| P-glycoprotein substrate | - | 0.6503 | 65.03% |
| CYP3A4 substrate | + | 0.6629 | 66.29% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.6975 | 69.75% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.7929 | 79.29% |
| CYP2C19 inhibition | - | 0.8113 | 81.13% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8852 | 88.52% |
| CYP2C8 inhibition | - | 0.6174 | 61.74% |
| CYP inhibitory promiscuity | - | 0.8876 | 88.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6456 | 64.56% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8601 | 86.01% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3660 | 36.60% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7186 | 71.86% |
| skin sensitisation | - | 0.8766 | 87.66% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8419 | 84.19% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.7865 | 78.65% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | + | 0.7272 | 72.72% |
| PPAR gamma | + | 0.6006 | 60.06% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8560 | 85.60% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.17% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.68% | 87.16% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.15% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.51% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.09% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.81% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.57% | 98.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.06% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.22% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.83% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
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 | 101634588 |
| LOTUS | LTS0164465 |
| wikiData | Q105246575 |