1,4,11,24,25-Pentahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7(12),8,10,14,18,20,22-nonaene-6,13-dione
| Internal ID | 78297b26-993b-4044-bcfa-ffc2afdb63a2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | 1,4,11,24,25-pentahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7(12),8,10,14,18,20,22-nonaene-6,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H21NO8/c1-10(28)25(34)23-11-5-2-3-6-12(11)24(33)26(25,35)14-9-16(30)18-19(20(14)27-23)22(32)17-13(21(18)31)7-4-8-15(17)29/h2-10,23-24,27-30,33-35H,1H3 |
| InChI Key | IZVLXLNYCRGCNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H21NO8 |
| Molecular Weight | 475.40 g/mol |
| Exact Mass | 475.12671663 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,4,11,24,25-Pentahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7(12),8,10,14,18,20,22-nonaene-6,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1db0f290-8188-11ee-ac2a-2f2a6442e1db.jpg "2D Structure of 1,4,11,24,25-Pentahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7(12),8,10,14,18,20,22-nonaene-6,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9014 | 90.14% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5220 | 52.20% |
| OATP2B1 inhibitior | + | 0.5809 | 58.09% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6989 | 69.89% |
| P-glycoprotein inhibitior | - | 0.6846 | 68.46% |
| P-glycoprotein substrate | + | 0.5238 | 52.38% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7932 | 79.32% |
| CYP3A4 inhibition | - | 0.8644 | 86.44% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.7402 | 74.02% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6283 | 62.83% |
| CYP inhibitory promiscuity | - | 0.7766 | 77.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6648 | 66.48% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.8785 | 87.85% |
| Skin irritation | - | 0.8066 | 80.66% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4772 | 47.72% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | III | 0.6536 | 65.36% |
| Estrogen receptor binding | + | 0.6513 | 65.13% |
| Androgen receptor binding | + | 0.8245 | 82.45% |
| Thyroid receptor binding | - | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.6737 | 67.37% |
| Aromatase binding | + | 0.5656 | 56.56% |
| PPAR gamma | + | 0.7676 | 76.76% |
| Honey bee toxicity | - | 0.8137 | 81.37% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6854 | 68.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.07% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.82% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.69% | 96.38% |
| CHEMBL240 | Q12809 | HERG | 93.64% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.28% | 82.69% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.26% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.93% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.35% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.70% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.53% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.14% | 98.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.98% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.71% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.28% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.58% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.97% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.62% | 93.40% |
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 | 162995894 |
| LOTUS | LTS0274971 |
| wikiData | Q104169302 |