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(Leu4)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 d6600110-1122-47a8-a8e9-0fa448f8a763
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(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/c1-29(2)18-16-14-13-15-17-19-35-27-43(60)53-36(20-21-44(61)62)46(65)54-37(22-30(3)4)47(66)55-38(23-31(5)6)48(67)56-39(24-32(7)8)49(68)58-41(28-45(63)64)51(70)57-40(25-33(9)10)50(69)59-42(26-34(11)12)52(71)72-35/h29-42H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,66)(H,56,67)(H,57,70)(H,58,68)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37+,38?,39+,40?,41+,42?/m1/s1
InChI Key QFZINZVLKJMTRW-PTCXZMPQSA-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 (Leu4)Surfactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5924 59.24%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6768 67.68%
OATP2B1 inhibitior - 0.7213 72.13%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.8746 87.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7890 78.90%
BSEP inhibitior + 0.8858 88.58%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.7587 75.87%
CYP3A4 substrate + 0.6040 60.40%
CYP2C9 substrate + 0.6276 62.76%
CYP2D6 substrate - 0.8892 88.92%
CYP3A4 inhibition - 0.7473 74.73%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9381 93.81%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.9491 94.91%
CYP2C8 inhibition - 0.7803 78.03%
CYP inhibitory promiscuity - 0.9847 98.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6658 66.58%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7776 77.76%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4549 45.49%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6447 64.47%
Acute Oral Toxicity (c) III 0.6639 66.39%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.6217 62.17%
Thyroid receptor binding - 0.4924 49.24%
Glucocorticoid receptor binding + 0.6016 60.16%
Aromatase binding + 0.6866 68.66%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.9102 91.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.3853 38.53%

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
CHEMBL2581 P07339 Cathepsin D 98.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.06% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.58% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.42% 90.08%
CHEMBL220 P22303 Acetylcholinesterase 92.80% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.62% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.25% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.58% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.09% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.02% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.09% 92.32%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.39% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 85.93% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.58% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.52% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.50% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.64% 91.19%
CHEMBL236 P41143 Delta opioid receptor 83.85% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.22% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.87% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.75% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.56% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.09% 88.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.51% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.34% 94.73%
CHEMBL2514 O95665 Neurotensin receptor 2 80.69% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.50% 98.33%

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 139584283
LOTUS LTS0184300
wikiData Q77310097