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Surfactin D

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 e523d6b3-494a-4587-8ccd-2e67d78a2ae5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-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/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1
InChI Key HPBKRTWLUQRMNA-PTYDTDROSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H95N7O13
Molecular Weight 1050.40 g/mol
Exact Mass 1049.69878611 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 25

Synonyms

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CHEBI:71979
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(11-methyldodecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
3-((3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-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,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(11-methyldodecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl)propanoic acid
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-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
RefChem:186822
SCHEMBL29744586
Q27139840

2D Structure

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2D Structure of Surfactin D

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 - 0.8582 85.82%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6768 67.68%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.8744 87.44%
OATP1B3 inhibitior + 0.8746 87.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7890 78.90%
BSEP inhibitior + 0.9042 90.42%
P-glycoprotein inhibitior + 0.7399 73.99%
P-glycoprotein substrate + 0.8085 80.85%
CYP3A4 substrate + 0.6320 63.20%
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 - 0.6775 67.75%
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 - 0.8976 89.76%
Skin irritation - 0.7776 77.76%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4079 40.79%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6780 67.80%
Acute Oral Toxicity (c) III 0.6639 66.39%
Estrogen receptor binding + 0.8168 81.68%
Androgen receptor binding + 0.6454 64.54%
Thyroid receptor binding + 0.5139 51.39%
Glucocorticoid receptor binding + 0.6287 62.87%
Aromatase binding + 0.6669 66.69%
PPAR gamma + 0.7290 72.90%
Honey bee toxicity - 0.8832 88.32%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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 99.14% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 97.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.05% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.57% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.66% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 92.76% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.60% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.06% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.85% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.82% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.02% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.28% 82.38%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.96% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.88% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.84% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.21% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.80% 95.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.57% 96.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.26% 85.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.57% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.56% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.82% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 82.76% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.60% 93.00%
CHEMBL299 P17252 Protein kinase C alpha 81.98% 98.03%
CHEMBL236 P41143 Delta opioid receptor 81.04% 99.35%
CHEMBL3524 P56524 Histone deacetylase 4 80.20% 92.97%

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 70789015
LOTUS LTS0133563
wikiData Q27139840