Heptaibin
| Internal ID | e23e9f1c-07b3-4825-9747-1eb379568b80 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S,4R)-1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50?,51-,52-,53-,56?/m0/s1 |
| InChI Key | OESVNVWXOTVKHT-ILZKSTJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C76H118N16O19 |
| Molecular Weight | 1559.80 g/mol |
| Exact Mass | 1558.87591560 g/mol |
| Topological Polar Surface Area (TPSA) | 523.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -2.82 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7903 | 79.03% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4995 | 49.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8811 | 88.11% |
| CYP3A4 substrate | + | 0.7389 | 73.89% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | + | 0.7787 | 77.87% |
| CYP2C9 inhibition | - | 0.8175 | 81.75% |
| CYP2C19 inhibition | - | 0.7368 | 73.68% |
| CYP2D6 inhibition | - | 0.8034 | 80.34% |
| CYP1A2 inhibition | - | 0.9646 | 96.46% |
| CYP2C8 inhibition | + | 0.6162 | 61.62% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7191 | 71.91% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8218 | 82.18% |
| Acute Oral Toxicity (c) | III | 0.6577 | 65.77% |
| Estrogen receptor binding | - | 0.5296 | 52.96% |
| Androgen receptor binding | + | 0.7616 | 76.16% |
| Thyroid receptor binding | + | 0.7663 | 76.63% |
| Glucocorticoid receptor binding | + | 0.8418 | 84.18% |
| Aromatase binding | + | 0.8017 | 80.17% |
| PPAR gamma | + | 0.7827 | 78.27% |
| Honey bee toxicity | - | 0.7469 | 74.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8022 | 80.22% |
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 | 99.95% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.83% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.62% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.06% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.86% | 98.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.60% | 97.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.42% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.38% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.21% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.83% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.01% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.81% | 98.94% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.57% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.12% | 96.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.70% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.65% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.55% | 95.50% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.79% | 97.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.39% | 97.64% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.35% | 96.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.73% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.60% | 88.42% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.47% | 95.38% |
| CHEMBL4801 | P29466 | Caspase-1 | 87.37% | 96.85% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.16% | 89.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.58% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.13% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 85.63% | 81.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.93% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.62% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.45% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.03% | 92.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.92% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.49% | 89.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.35% | 96.37% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 134754818 |
| LOTUS | LTS0272632 |
| wikiData | Q75065641 |