3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-[[3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(sulfoamino)propanoyl]amino]propanoic acid
| Internal ID | 265a07b8-cc72-404d-97fa-14e700987373 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-[[3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(sulfoamino)propanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H44Br8N6O16S/c1-69-35-25(49)15-43(37(59)31(35)51)17-29(56-73-43)39(61)53-5-3-7-71-33-21(45)9-19(10-22(33)46)13-27(58-75(66,67)68)41(63)55-28(42(64)65)14-20-11-23(47)34(24(48)12-20)72-8-4-6-54-40(62)30-18-44(74-57-30)16-26(50)36(70-2)32(52)38(44)60/h9-12,15-16,27-28,37-38,58-60H,3-8,13-14,17-18H2,1-2H3,(H,53,61)(H,54,62)(H,55,63)(H,64,65)(H,66,67,68)/t27?,28?,37-,38-,43+,44+/m1/s1 |
| InChI Key | ANCSFQHEMRRZIG-XMHMSUGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H44Br8N6O16S |
| Molecular Weight | 1584.10 g/mol |
| Exact Mass | 1583.59195 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-[[3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(sulfoamino)propanoyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/74be3440-83ed-11ee-8cfc-5ba3e78db139.jpg "2D Structure of 3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-[[3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(sulfoamino)propanoyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8879 | 88.79% |
| Caco-2 | - | 0.8552 | 85.52% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4458 | 44.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein substrate | + | 0.7796 | 77.96% |
| CYP3A4 substrate | + | 0.7255 | 72.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8212 | 82.12% |
| CYP3A4 inhibition | - | 0.5846 | 58.46% |
| CYP2C9 inhibition | - | 0.6481 | 64.81% |
| CYP2C19 inhibition | - | 0.6004 | 60.04% |
| CYP2D6 inhibition | - | 0.8493 | 84.93% |
| CYP1A2 inhibition | - | 0.6894 | 68.94% |
| CYP2C8 inhibition | + | 0.7201 | 72.01% |
| CYP inhibitory promiscuity | - | 0.6976 | 69.76% |
| UGT catelyzed | - | 0.5841 | 58.41% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5398 | 53.98% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | - | 0.7527 | 75.27% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6808 | 68.08% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.5639 | 56.39% |
| Estrogen receptor binding | + | 0.7241 | 72.41% |
| Androgen receptor binding | + | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.6043 | 60.43% |
| Glucocorticoid receptor binding | + | 0.6110 | 61.10% |
| Aromatase binding | + | 0.6717 | 67.17% |
| PPAR gamma | + | 0.7201 | 72.01% |
| Honey bee toxicity | - | 0.7378 | 73.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 98.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.75% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.83% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.71% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.66% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.40% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.06% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.97% | 85.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.25% | 98.33% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.75% | 89.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.57% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.50% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.44% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.98% | 90.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.35% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.25% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.75% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.03% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.86% | 97.14% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.72% | 93.04% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.11% | 92.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.57% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.69% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.02% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 83.60% | 97.50% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.96% | 92.86% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.47% | 89.67% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.13% | 96.25% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.78% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.49% | 91.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.37% | 95.34% |
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 | 10701741 |
| LOTUS | LTS0141861 |
| wikiData | Q104915063 |