Melleumin B
| Internal ID | f1217c2b-7259-42e4-90b4-0a22ca2f6475 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | methyl (3S)-3-hydroxy-4-[[2-[[(2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33N3O9/c1-15(30)24(29-25(35)17-6-10-19(37-2)11-7-17)26(36)27-14-22(33)28-20(21(32)13-23(34)38-3)12-16-4-8-18(31)9-5-16/h4-11,15,20-21,24,30-32H,12-14H2,1-3H3,(H,27,36)(H,28,33)(H,29,35)/t15-,20?,21+,24+/m1/s1 |
| InChI Key | ZMONQYLFROSDFP-HJIRHMBKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H33N3O9 |
| Molecular Weight | 531.60 g/mol |
| Exact Mass | 531.22167964 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7332 | 73.32% |
| Caco-2 | - | 0.8717 | 87.17% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7642 | 76.42% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8411 | 84.11% |
| P-glycoprotein inhibitior | + | 0.7880 | 78.80% |
| P-glycoprotein substrate | + | 0.6965 | 69.65% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7870 | 78.70% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.8832 | 88.32% |
| CYP2C19 inhibition | - | 0.8077 | 80.77% |
| CYP2D6 inhibition | - | 0.6356 | 63.56% |
| CYP1A2 inhibition | - | 0.8952 | 89.52% |
| CYP2C8 inhibition | + | 0.5252 | 52.52% |
| CYP inhibitory promiscuity | - | 0.8927 | 89.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6898 | 68.98% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | - | 0.8196 | 81.96% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3793 | 37.93% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6388 | 63.88% |
| Acute Oral Toxicity (c) | III | 0.7255 | 72.55% |
| Estrogen receptor binding | + | 0.6627 | 66.27% |
| Androgen receptor binding | + | 0.6913 | 69.13% |
| Thyroid receptor binding | + | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | + | 0.5481 | 54.81% |
| Aromatase binding | - | 0.5562 | 55.62% |
| PPAR gamma | + | 0.6845 | 68.45% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8843 | 88.43% |
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 | 99.42% | 98.95% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 98.27% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 98.00% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.42% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.31% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.80% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.76% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.69% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.84% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.43% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.98% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.36% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.12% | 97.29% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.84% | 91.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.02% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.26% | 91.96% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.25% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.50% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.61% | 85.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.25% | 95.52% |
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 | 11203378 |
| LOTUS | LTS0032811 |
| wikiData | Q77521786 |