11,12,13,24-Tetrahydroxy-7,19,25-trimethyl-1-azabicyclo[21.3.0]hexacosa-5,7,9,15,17,19,21-heptaene-2,4,14-trione
| Internal ID | a3088446-c138-45c2-9924-3d2fcf527c10 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | 11,12,13,24-tetrahydroxy-7,19,25-trimethyl-1-azabicyclo[21.3.0]hexacosa-5,7,9,15,17,19,21-heptaene-2,4,14-trione |
| SMILES (Canonical) | CC1CN2C(C1O)C=CC=C(C=CC=CC(=O)C(C(C(C=CC=C(C=CC(=O)CC2=O)C)O)O)O)C |
| SMILES (Isomeric) | CC1CN2C(C1O)C=CC=C(C=CC=CC(=O)C(C(C(C=CC=C(C=CC(=O)CC2=O)C)O)O)O)C |
| InChI | InChI=1S/C28H35NO7/c1-18-8-4-5-12-23(31)27(35)28(36)24(32)13-7-10-19(2)14-15-21(30)16-25(33)29-17-20(3)26(34)22(29)11-6-9-18/h4-15,20,22,24,26-28,32,34-36H,16-17H2,1-3H3 |
| InChI Key | ZOTXNDFSVGKDRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO7 |
| Molecular Weight | 497.60 g/mol |
| Exact Mass | 497.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11,12,13,24-Tetrahydroxy-7,19,25-trimethyl-1-azabicyclo[21.3.0]hexacosa-5,7,9,15,17,19,21-heptaene-2,4,14-trione](https://plantaedb.com/storage/docs/compounds/2023/11/df98a1f0-8710-11ee-aad7-c35957939755.jpg "2D Structure of 11,12,13,24-Tetrahydroxy-7,19,25-trimethyl-1-azabicyclo[21.3.0]hexacosa-5,7,9,15,17,19,21-heptaene-2,4,14-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7073 | 70.73% |
| Caco-2 | - | 0.7527 | 75.27% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6639 | 66.39% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9544 | 95.44% |
| BSEP inhibitior | + | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | - | 0.5378 | 53.78% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.8862 | 88.62% |
| CYP3A4 inhibition | - | 0.9949 | 99.49% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.8878 | 88.78% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8828 | 88.28% |
| CYP2C8 inhibition | - | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | - | 0.9862 | 98.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6660 | 66.60% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5508 | 55.08% |
| Acute Oral Toxicity (c) | III | 0.5205 | 52.05% |
| Estrogen receptor binding | + | 0.7019 | 70.19% |
| Androgen receptor binding | - | 0.5201 | 52.01% |
| Thyroid receptor binding | + | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | + | 0.7048 | 70.48% |
| Aromatase binding | - | 0.5220 | 52.20% |
| PPAR gamma | + | 0.5743 | 57.43% |
| Honey bee toxicity | - | 0.8920 | 89.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4773 | 47.73% |
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 | 97.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.43% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.03% | 93.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.95% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.98% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.32% | 95.52% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.49% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061765 |
| LOTUS | LTS0130962 |
| wikiData | Q104202641 |