Tan-1511 A
| Internal ID | 81ddb189-77b6-4bb6-856b-6e5e1fb7511c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (4S)-5-[[(2S,3R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[2-[[2-[[2-[[(2R)-3-[(2R)-2-hexadecanoyloxy-4-oxo-4-pentadecoxybutyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C71H129N7O17S/c1-6-9-12-15-18-21-24-26-29-32-35-38-41-44-64(87)95-56(48-65(88)94-47-42-39-36-33-30-27-25-22-19-16-13-10-7-2)52-96-53-58(76-59(81)43-40-37-34-31-28-23-20-17-14-11-8-3)68(89)74-50-61(83)72-49-60(82)73-51-62(84)75-57(45-46-63(85)86)69(90)77-66(54(4)79)70(91)78-67(55(5)80)71(92)93/h54-58,66-67,79-80H,6-53H2,1-5H3,(H,72,83)(H,73,82)(H,74,89)(H,75,84)(H,76,81)(H,77,90)(H,78,91)(H,85,86)(H,92,93)/t54-,55-,56-,57+,58+,66+,67+/m1/s1 |
| InChI Key | IMGZDAXWAATOFI-ORSGAKGBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C71H129N7O17S |
| Molecular Weight | 1384.90 g/mol |
| Exact Mass | 1383.91656685 g/mol |
| Topological Polar Surface Area (TPSA) | 397.00 Ų |
| XlogP | 15.90 |
| Atomic LogP (AlogP) | 9.84 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 66 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4655 | 46.55% |
| Caco-2 | - | 0.8544 | 85.44% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6859 | 68.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.6852 | 68.52% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.8524 | 85.24% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.8468 | 84.68% |
| CYP2D6 inhibition | - | 0.8425 | 84.25% |
| CYP1A2 inhibition | - | 0.8195 | 81.95% |
| CYP2C8 inhibition | + | 0.6243 | 62.43% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.8665 | 86.65% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3729 | 37.29% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5684 | 56.84% |
| skin sensitisation | - | 0.8927 | 89.27% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5499 | 54.99% |
| Acute Oral Toxicity (c) | III | 0.7320 | 73.20% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.6642 | 66.42% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.6040 | 60.40% |
| Aromatase binding | + | 0.6529 | 65.29% |
| PPAR gamma | + | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.8329 | 83.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5035 | 50.35% |
| Fish aquatic toxicity | - | 0.4407 | 44.07% |
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 | 99.83% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.83% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.38% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.81% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.91% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 97.58% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.58% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.19% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.67% | 92.08% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 94.21% | 89.92% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.84% | 95.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.77% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.35% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.99% | 92.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.49% | 99.35% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.28% | 97.06% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.04% | 95.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.82% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.54% | 89.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.79% | 95.52% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.78% | 97.21% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.61% | 98.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.47% | 96.90% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.43% | 90.20% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.05% | 94.66% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.91% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.49% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.38% | 100.00% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 86.35% | 98.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.13% | 96.47% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 85.65% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.62% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.58% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.43% | 90.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.78% | 97.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.35% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.61% | 94.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 81.61% | 98.94% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.53% | 98.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.46% | 96.25% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.35% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.34% | 85.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.31% | 95.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.28% | 85.31% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.14% | 92.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.13% | 91.81% |
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 | 139586793 |
| LOTUS | LTS0166649 |
| wikiData | Q77514605 |