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Neomaclafungin E

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 3ffc526c-3ebe-4faa-a30f-437edf89b968
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22,29-diethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H74O10/c1-9-32-15-13-11-12-14-16-35(45)30(6)36(46)24-33(50-8)25-37(47)31(7)42(49)28(4)17-20-41(48)51-40-26-43(52-38(19-18-32)34(40)10-2)22-21-27(3)39(53-43)23-29(5)44/h11-13,15,17,20,27-40,42,44-47,49H,9-10,14,16,18-19,21-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,42+,43-/m0/s1
InChI Key UQDHWQPVMWPPJY-WWOQFYQASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H74O10
Molecular Weight 751.00 g/mol
Exact Mass 750.52819855 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22,29-diethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22,29-diethyl-7,9,13,15-tetrahydroxy-6'-((2R)-2-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro(2,26-dioxabicyclo(23.3.1)nonacosa-4,18,20-triene-27,2'-oxane)-3-one
RefChem:165284
CHEBI:202027

2D Structure

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2D Structure of Neomaclafungin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7690 76.90%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6530 65.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7671 76.71%
OATP1B3 inhibitior - 0.2164 21.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9322 93.22%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.7441 74.41%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.6385 63.85%
CYP2C9 inhibition - 0.9027 90.27%
CYP2C19 inhibition - 0.8616 86.16%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9387 93.87%
CYP2C8 inhibition + 0.6568 65.68%
CYP inhibitory promiscuity - 0.9199 91.99%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7191 71.91%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.6286 62.86%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7269 72.69%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5502 55.02%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7971 79.71%
Acute Oral Toxicity (c) I 0.3187 31.87%
Estrogen receptor binding + 0.7978 79.78%
Androgen receptor binding + 0.6800 68.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6965 69.65%
Aromatase binding + 0.5474 54.74%
PPAR gamma + 0.7209 72.09%
Honey bee toxicity - 0.6150 61.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9449 94.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.39% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.43% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 91.14% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.98% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.24% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.38% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.33% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 87.93% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.92% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.86% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.17% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.36% 96.61%
CHEMBL4208 P20618 Proteasome component C5 83.69% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.59% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.92% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.85% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.26% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.21% 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 139584426
LOTUS LTS0004965
wikiData Q77368732