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Surfactin C2

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 73a7cf14-d287-4bcb-8af7-429e66d640d1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-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) CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
SMILES (Isomeric) CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI InChI=1S/C53H93N7O13/c1-13-35(12)20-18-16-14-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-30(2)3)48(67)57-40(26-32(6)7)51(70)60-46(34(10)11)52(71)58-41(29-45(64)65)50(69)56-39(25-31(4)5)49(68)59-42(27-33(8)9)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)
InChI Key AUGDZMMHGKDWLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

Synonyms

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Surfactin C2
AKOS040735578
3-[9-(Carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-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

2D Structure

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2D Structure of Surfactin C2

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 - 0.8581 85.81%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6702 67.02%
OATP2B1 inhibitior - 0.7226 72.26%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.8582 85.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9243 92.43%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate + 0.8203 82.03%
CYP3A4 substrate + 0.6394 63.94%
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 - 0.5691 56.91%
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 - 0.8978 89.78%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4261 42.61%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6125 61.25%
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 - 0.6722 67.22%
Acute Oral Toxicity (c) III 0.6834 68.34%
Estrogen receptor binding + 0.8143 81.43%
Androgen receptor binding + 0.6619 66.19%
Thyroid receptor binding + 0.5140 51.40%
Glucocorticoid receptor binding + 0.6115 61.15%
Aromatase binding + 0.6812 68.12%
PPAR gamma + 0.7290 72.90%
Honey bee toxicity - 0.8807 88.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 98.95% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.86% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.67% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.97% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.88% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 91.66% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.50% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.57% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.43% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.48% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.24% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.90% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.70% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.16% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.89% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.27% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.64% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.48% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 83.89% 98.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.44% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.40% 88.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.18% 96.11%
CHEMBL1781 P11387 DNA topoisomerase I 82.84% 97.00%
CHEMBL236 P41143 Delta opioid receptor 82.29% 99.35%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.19% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL3837 P07711 Cathepsin L 81.14% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.99% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.91% 93.00%
CHEMBL1949 P62937 Cyclophilin A 80.62% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 80.27% 100.00%

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 13345393
LOTUS LTS0141448
wikiData Q104918909