(4R,7R,10R,13R,16R,19R,22R,25R,28S,29R)-7,16,22-tris[(2S)-butan-2-yl]-10,25-bis[(2R)-butan-2-yl]-28-[[(2S)-3-carboxy-2-[[(2R,3S)-2-[[(3R)-3-hydroxydecanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-13,19-bis(hydroxymethyl)-29-methyl-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
| Internal ID | c042c39d-b8b7-4f34-bf2a-2653bf5668f0 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (4R,7R,10R,13R,16R,19R,22R,25R,28S,29R)-7,16,22-tris[(2S)-butan-2-yl]-10,25-bis[(2R)-butan-2-yl]-28-[[(2S)-3-carboxy-2-[[(2R,3S)-2-[[(3R)-3-hydroxydecanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-13,19-bis(hydroxymethyl)-29-methyl-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H111N11O20/c1-15-22-23-24-25-26-39(78)27-44(79)69-47(32(8)16-2)57(86)65-40(28-45(80)81)54(83)75-53-38(14)95-46(82)29-41(64(93)94)66-58(87)49(34(10)18-4)72-61(90)51(36(12)20-6)71-56(85)43(31-77)67-59(88)48(33(9)17-3)70-55(84)42(30-76)68-60(89)50(35(11)19-5)73-62(91)52(37(13)21-7)74-63(53)92/h32-43,47-53,76-78H,15-31H2,1-14H3,(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,79)(H,70,84)(H,71,85)(H,72,90)(H,73,91)(H,74,92)(H,75,83)(H,80,81)(H,93,94)/t32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,47+,48+,49+,50+,51+,52+,53-/m0/s1 |
| InChI Key | YICOYZRDBWTZHR-FNXDABOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C64H111N11O20 |
| Molecular Weight | 1354.60 g/mol |
| Exact Mass | 1353.80068497 g/mol |
| Topological Polar Surface Area (TPSA) | 482.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of (4R,7R,10R,13R,16R,19R,22R,25R,28S,29R)-7,16,22-tris[(2S)-butan-2-yl]-10,25-bis[(2R)-butan-2-yl]-28-[[(2S)-3-carboxy-2-[[(2R,3S)-2-[[(3R)-3-hydroxydecanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-13,19-bis(hydroxymethyl)-29-methyl-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-d-aile-asp-thr1-d-ile-d-aile-d-ser-d-aile-d-ser-d-ile-d-aile-d-asp1-oh.jpg "2D Structure of (4R,7R,10R,13R,16R,19R,22R,25R,28S,29R)-7,16,22-tris[(2S)-butan-2-yl]-10,25-bis[(2R)-butan-2-yl]-28-[[(2S)-3-carboxy-2-[[(2R,3S)-2-[[(3R)-3-hydroxydecanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-13,19-bis(hydroxymethyl)-29-methyl-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6260 | 62.60% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5220 | 52.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8265 | 82.65% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | + | 0.7408 | 74.08% |
| P-glycoprotein substrate | + | 0.8496 | 84.96% |
| CYP3A4 substrate | + | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.7121 | 71.21% |
| CYP2C9 inhibition | - | 0.9468 | 94.68% |
| CYP2C19 inhibition | - | 0.9454 | 94.54% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | + | 0.5209 | 52.09% |
| CYP inhibitory promiscuity | - | 0.9875 | 98.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6358 | 63.58% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6950 | 69.50% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6026 | 60.26% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8370 | 83.70% |
| Acute Oral Toxicity (c) | III | 0.6919 | 69.19% |
| Estrogen receptor binding | + | 0.6848 | 68.48% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.6846 | 68.46% |
| Aromatase binding | + | 0.7211 | 72.11% |
| PPAR gamma | + | 0.7750 | 77.50% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5406 | 54.06% |
| Fish aquatic toxicity | - | 0.5152 | 51.52% |
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 | 99.78% | 98.95% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.11% | 96.85% |
| CHEMBL3776 | Q14790 | Caspase-8 | 98.56% | 97.06% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 96.95% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.89% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.26% | 94.66% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.12% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.04% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.68% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.89% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.89% | 97.29% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.52% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.18% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.06% | 98.05% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.80% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.55% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.34% | 99.35% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.04% | 96.90% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.95% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.66% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.48% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.64% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.95% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 85.62% | 95.68% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.40% | 91.81% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.89% | 96.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.78% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.77% | 94.75% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.99% | 97.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.99% | 97.14% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.94% | 97.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.89% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.82% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.46% | 97.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.53% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.52% | 92.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.44% | 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.
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| There are no matching plants. |
| PubChem | 154497206 |
| LOTUS | LTS0107382 |
| wikiData | Q105348760 |