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(Ile2,4,7)Surfactin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4547635c-d102-4650-9d26-91a17e158956
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3S,6R,9S,12S,18S,21R)-3,12,18-tri(butan-2-yl)-9-(carboxymethyl)-25-(8-methylnonyl)-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H91N7O13/c1-13-32(10)43-50(69)55-38(26-31(8)9)48(67)58-44(33(11)14-2)51(70)56-39(28-42(63)64)47(66)54-37(25-30(6)7)49(68)59-45(34(12)15-3)52(71)72-35(22-20-18-16-17-19-21-29(4)5)27-40(60)53-36(46(65)57-43)23-24-41(61)62/h29-39,43-45H,13-28H2,1-12H3,(H,53,60)(H,54,66)(H,55,69)(H,56,70)(H,57,65)(H,58,67)(H,59,68)(H,61,62)(H,63,64)/t32?,33?,34?,35?,36-,37-,38?,39+,43+,44+,45+/m1/s1
InChI Key OSAWXHGUPKHCMT-SCKMTRHSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H91N7O13
Molecular Weight 1022.30 g/mol
Exact Mass 1021.66748598 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Ile2,4,7)Surfactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5808 58.08%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6702 67.02%
OATP2B1 inhibitior - 0.7215 72.15%
OATP1B1 inhibitior + 0.8707 87.07%
OATP1B3 inhibitior + 0.8582 85.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.8652 86.52%
P-glycoprotein inhibitior + 0.7386 73.86%
P-glycoprotein substrate + 0.8130 81.30%
CYP3A4 substrate + 0.6354 63.54%
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 - 0.6398 63.98%
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 - 0.8980 89.80%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.8354 83.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4389 43.89%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8744 87.44%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5550 55.50%
Acute Oral Toxicity (c) III 0.6834 68.34%
Estrogen receptor binding + 0.8197 81.97%
Androgen receptor binding + 0.6536 65.36%
Thyroid receptor binding + 0.5148 51.48%
Glucocorticoid receptor binding + 0.6390 63.90%
Aromatase binding + 0.6670 66.70%
PPAR gamma + 0.7221 72.21%
Honey bee toxicity - 0.8637 86.37%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7118 71.18%

Targets

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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 99.60% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.54% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 95.17% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.79% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.05% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.70% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.13% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.87% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.27% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.90% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.39% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.52% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.98% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.37% 96.90%
CHEMBL325 Q13547 Histone deacetylase 1 84.87% 95.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.66% 95.50%
CHEMBL236 P41143 Delta opioid receptor 84.47% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.36% 99.23%
CHEMBL4071 P08311 Cathepsin G 83.73% 94.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.49% 93.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.47% 92.32%
CHEMBL299 P17252 Protein kinase C alpha 82.90% 98.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.71% 94.66%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.04% 88.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.84% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.59% 97.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.76% 97.64%
CHEMBL2443 P49862 Kallikrein 7 80.10% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.03% 91.19%
CHEMBL209 P07477 Trypsin I 80.00% 90.00%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 139586015
LOTUS LTS0144216
wikiData Q77496953