10-Hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
| Internal ID | 9382ddc3-32d5-46a4-a7d1-5e82c37d2aa9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-25(2)13-14-29-15-16-30(17-31)18(22(29)23(25)34-24(29)33)7-8-20-27(5)11-10-21(32)26(3,4)19(27)9-12-28(20,30)6/h18-23,31-32H,7-17H2,1-6H3 |
| InChI Key | SDLCNZLYYRDLBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/44d30dc0-84a0-11ee-940a-019755725cd9.jpg "2D Structure of 10-Hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | - | 0.5998 | 59.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7547 | 75.47% |
| OATP2B1 inhibitior | - | 0.5774 | 57.74% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | + | 0.6896 | 68.96% |
| P-glycoprotein inhibitior | - | 0.7637 | 76.37% |
| P-glycoprotein substrate | - | 0.8363 | 83.63% |
| CYP3A4 substrate | + | 0.7013 | 70.13% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7798 | 77.98% |
| CYP3A4 inhibition | - | 0.6082 | 60.82% |
| CYP2C9 inhibition | - | 0.8089 | 80.89% |
| CYP2C19 inhibition | - | 0.8843 | 88.43% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.8818 | 88.18% |
| CYP2C8 inhibition | - | 0.6853 | 68.53% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.6068 | 60.68% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.6134 | 61.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5506 | 55.06% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6026 | 60.26% |
| Acute Oral Toxicity (c) | III | 0.6166 | 61.66% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.7498 | 74.98% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | + | 0.5306 | 53.06% |
| Honey bee toxicity | - | 0.7849 | 78.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9641 | 96.41% |
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 | 92.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.10% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.37% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.03% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.09% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.61% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.53% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.19% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.17% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.06% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.56% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.37% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162936437 |
| LOTUS | LTS0135261 |
| wikiData | Q105250715 |