[Ile7]-surfactin
| Internal ID | 13d1234e-d756-4b5a-9e34-d2bacd497e42 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36?,37-,38-,39+,40+,41-,45-,46-/m0/s1 |
| InChI Key | JNNXJHQKBJBXQH-RBBWHCKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H93N7O13 |
| Molecular Weight | 1036.30 g/mol |
| Exact Mass | 1035.68313605 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 24 |
| (Ile7)-surfactin |
| 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| 3-((3S,6R,9S,12S,15R,18S,21S)-3-((2S)-Butan-2-yl)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl)propanoate |
| 3-((3S,6R,9S,12S,15R,18S,21S)-3-((2S)-butan-2-yl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl)propanoic acid |
| 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-Butan-2-yl]-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoate |
| RefChem:70119 |
| SCHEMBL29773683 |
| CHEBI:197938 |
![2D Structure of [Ile7]-surfactin](https://plantaedb.com/storage/docs/compounds/2023/11/ile7-surfactin.jpg "2D Structure of [Ile7]-surfactin")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5808 | 58.08% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.7228 | 72.28% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.8582 | 85.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | + | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | + | 0.7384 | 73.84% |
| P-glycoprotein substrate | + | 0.8324 | 83.24% |
| CYP3A4 substrate | + | 0.6439 | 64.39% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.6268 | 62.68% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.9198 | 91.98% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.5896 | 58.96% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4280 | 42.80% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6620 | 66.20% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.8075 | 80.75% |
| Androgen receptor binding | + | 0.6287 | 62.87% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.6368 | 63.68% |
| Aromatase binding | + | 0.6688 | 66.88% |
| PPAR gamma | + | 0.7332 | 73.32% |
| Honey bee toxicity | - | 0.8576 | 85.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7118 | 71.18% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.32% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.95% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.64% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.86% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.74% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.68% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.13% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.13% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.89% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.76% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.98% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.01% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.77% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.52% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.87% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.78% | 88.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.47% | 99.35% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.12% | 94.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.10% | 92.32% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.78% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.30% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.93% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.72% | 98.57% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.21% | 95.92% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.98% | 97.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.76% | 97.64% |
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 | 10153855 |
| LOTUS | LTS0023382 |
| wikiData | Q75057162 |