4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide
| Internal ID | 0d05f21e-a19d-4253-8232-06e713fc3480 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H46Br8N20O9/c45-13-1-17(61-25(13)49)29(73)57-5-9-11(7-59-31(75)19-3-15(47)27(51)63-19)23(41-21(9)43(77)35(67-39(55)71-43)80-33(41)65-37(53)69-41)79-24-12(8-60-32(76)20-4-16(48)28(52)64-20)10(6-58-30(74)18-2-14(46)26(50)62-18)22-42(24)34(66-38(54)70-42)81-36-44(22,78)72-40(56)68-36/h1-4,9-12,21-24,33-36,61-64,77-78H,5-8H2,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H3,53,65,69)(H3,54,66,70)(H3,55,67,71)(H3,56,68,72)/t9-,10-,11-,12-,21+,22+,23+,24+,33+,34+,35-,36-,41+,42+,43-,44-/m1/s1 |
| InChI Key | YJHWJTAJYZABEV-TXKCMVHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H46Br8N20O9 |
| Molecular Weight | 1638.20 g/mol |
| Exact Mass | 1637.71417 g/mol |
| Topological Polar Surface Area (TPSA) | 449.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/be5ca6d0-8571-11ee-804a-c79dcd1da582.jpg "2D Structure of 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5977 | 59.77% |
| Caco-2 | - | 0.8546 | 85.46% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.2681 | 26.81% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9569 | 95.69% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.6359 | 63.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8373 | 83.73% |
| CYP3A4 inhibition | - | 0.6834 | 68.34% |
| CYP2C9 inhibition | - | 0.7668 | 76.68% |
| CYP2C19 inhibition | - | 0.7136 | 71.36% |
| CYP2D6 inhibition | - | 0.8476 | 84.76% |
| CYP1A2 inhibition | - | 0.6501 | 65.01% |
| CYP2C8 inhibition | + | 0.5107 | 51.07% |
| CYP inhibitory promiscuity | - | 0.7733 | 77.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.5467 | 54.67% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.5735 | 57.35% |
| Estrogen receptor binding | + | 0.6729 | 67.29% |
| Androgen receptor binding | + | 0.7613 | 76.13% |
| Thyroid receptor binding | + | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | + | 0.6775 | 67.75% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.7551 | 75.51% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.7053 | 70.53% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.69% | 81.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.31% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.01% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.77% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.04% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.95% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.27% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.63% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.34% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.30% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.06% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.56% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.80% | 83.82% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.27% | 97.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16091863 |
| LOTUS | LTS0217144 |
| wikiData | Q105349273 |