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Enfumafungin

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 13a1c766-8575-4d52-8ca4-480523bea58a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (1R,5S,6R,7R,10R,11R,14S,15S,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILES (Canonical) CC(C)C(C)C1(CCC2(C3CCC4C5(COC(C4(C3=CCC2(C1C(=O)O)C)CC(C5OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)O)C)C)C
SMILES (Isomeric) C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC([C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)O)C)C)C
InChI InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33?,34-,35-,36-,37+,38+/m1/s1
InChI Key IAOFPTKYKOAKGZ-CRWQHXLTSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O12
Molecular Weight 708.90 g/mol
Exact Mass 708.40847734 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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CHEBI:61749
260979-95-1
(1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aS)-3-acetoxy-2-(beta-D-glucopyranosyloxy)-13-hydroxy-1,6a,8,10a-tetramethyl-8-[(2R)-3-methylbutan-2-yl]-1,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid
CHEMBL2165734
HY-N8537
MS-31195
CS-0146081
F82803
Q27131364
(1R,5S,6R,7R,10R,11R,14S,15S,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

2D Structure

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2D Structure of Enfumafungin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.6033 60.33%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate + 0.5185 51.85%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.6890 68.90%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6698 66.98%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8028 80.28%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.6963 69.63%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding - 0.5903 59.03%
Glucocorticoid receptor binding + 0.7044 70.44%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.7219 72.19%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6705 67.05%
Fish aquatic toxicity + 0.9722 97.22%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.73% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.24% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.02% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.84% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 88.51% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.12% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.98% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.79% 94.08%
CHEMBL5028 O14672 ADAM10 85.42% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.14% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.11% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.94% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.61% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.91% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.86% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.65% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 81.51% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 81.38% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.71% 94.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.32% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.24% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.02% 97.28%

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 25229651
LOTUS LTS0036182
wikiData Q27131364