7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]-3-hydroxy-2-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
| Internal ID | a007ab0b-4dbf-43d2-93c9-3c27e4d5f21f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | 7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]-3-hydroxy-2-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | COC1=C(C(C2(CC(=NC2)C(=O)NCC(C(=O)CNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)O)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C(C(C2(CC(=NC2)C(=O)NCC(C(=O)CNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)O)C=C1Br)O)Br |
| InChI | InChI=1S/C25H26Br4N4O9/c1-40-18-10(26)3-24(20(36)16(18)28)5-12(32-9-24)22(38)30-7-14(34)15(35)8-31-23(39)13-6-25(42-33-13)4-11(27)19(41-2)17(29)21(25)37/h3-4,14,20-21,34,36-37H,5-9H2,1-2H3,(H,30,38)(H,31,39) |
| InChI Key | ALSZLMBGOWGELL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26Br4N4O9 |
| Molecular Weight | 846.10 g/mol |
| Exact Mass | 845.83923 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]-3-hydroxy-2-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/d6d73ac0-8489-11ee-8994-6b3ac93eca3a.jpg "2D Structure of 7,9-dibromo-N-[4-[(7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]-3-hydroxy-2-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8030 | 80.30% |
| Caco-2 | - | 0.8486 | 84.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5220 | 52.20% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6100 | 61.00% |
| P-glycoprotein inhibitior | + | 0.6763 | 67.63% |
| P-glycoprotein substrate | + | 0.6827 | 68.27% |
| CYP3A4 substrate | + | 0.6851 | 68.51% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.9185 | 91.85% |
| CYP2C9 inhibition | - | 0.8018 | 80.18% |
| CYP2C19 inhibition | - | 0.7109 | 71.09% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.7866 | 78.66% |
| CYP2C8 inhibition | + | 0.5227 | 52.27% |
| CYP inhibitory promiscuity | - | 0.8083 | 80.83% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4567 | 45.67% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4565 | 45.65% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5270 | 52.70% |
| skin sensitisation | - | 0.8184 | 81.84% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5284 | 52.84% |
| Acute Oral Toxicity (c) | III | 0.5657 | 56.57% |
| Estrogen receptor binding | + | 0.6557 | 65.57% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | + | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | + | 0.5927 | 59.27% |
| Aromatase binding | + | 0.6519 | 65.19% |
| PPAR gamma | + | 0.5419 | 54.19% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7457 | 74.57% |
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 | 99.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.33% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.83% | 94.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.46% | 97.56% |
| CHEMBL240 | Q12809 | HERG | 86.99% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.28% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.12% | 92.62% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.82% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.19% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.54% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.96% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
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 | 163032542 |
| LOTUS | LTS0146409 |
| wikiData | Q104914341 |