Sinulariapeptide B
| Internal ID | 7e68b96c-3051-4df4-ab4d-538d7b716775 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40N4O5/c1-6-18(3)24(30)28(36)33(5)23(17-20-13-9-8-10-14-20)26(34)32-25(19(4)7-2)27(35)31-22-16-12-11-15-21(22)29(37)38/h8-16,18-19,23-25H,6-7,17,30H2,1-5H3,(H,31,35)(H,32,34)(H,37,38)/t18-,19-,23-,24+,25+/m1/s1 |
| InChI Key | ZFPYFFGAVOIWOP-KHBKAIFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40N4O5 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.29987039 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6575 | 65.75% |
| Caco-2 | - | 0.7094 | 70.94% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5782 | 57.82% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9116 | 91.16% |
| P-glycoprotein inhibitior | + | 0.7864 | 78.64% |
| P-glycoprotein substrate | + | 0.7375 | 73.75% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.5945 | 59.45% |
| CYP2C9 inhibition | - | 0.8056 | 80.56% |
| CYP2C19 inhibition | - | 0.7151 | 71.51% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.8361 | 83.61% |
| CYP2C8 inhibition | - | 0.5858 | 58.58% |
| CYP inhibitory promiscuity | - | 0.7602 | 76.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6756 | 67.56% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | - | 0.8265 | 82.65% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3957 | 39.57% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | III | 0.6019 | 60.19% |
| Estrogen receptor binding | + | 0.6404 | 64.04% |
| Androgen receptor binding | + | 0.6772 | 67.72% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.7423 | 74.23% |
| Aromatase binding | + | 0.5404 | 54.04% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.28% | 93.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.53% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.26% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.62% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.46% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.56% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.63% | 89.34% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.90% | 97.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.34% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.10% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.21% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.63% | 93.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.37% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 82.16% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.90% | 97.36% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.36% | 90.24% |
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 | 139591010 |
| LOTUS | LTS0137247 |
| wikiData | Q105374572 |