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Neomaclafungin 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 b59ee099-2213-4846-a516-cc75e5589ce1
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-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-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) CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(CC)O)C)OC(=O)C=CC(C(C(C(CC(CC(C(C(CCC=CC=C1)O)C)O)OC)O)C)O)C)CCC(C)O
SMILES (Isomeric) CC[C@@H]1CC[C@H]2[C@H]([C@H](C[C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](CC)O)C)OC(=O)C=C[C@@H]([C@H]([C@H]([C@@H](C[C@@H](C[C@@H]([C@@H]([C@@H](CCC=CC=C1)O)C)O)OC)O)C)O)C)CCC(C)O
InChI InChI=1S/C46H80O11/c1-9-34-15-13-11-12-14-16-38(49)32(6)39(50)26-36(54-8)27-40(51)33(7)45(53)30(4)17-22-44(52)55-43-28-46(24-23-29(3)42(57-46)25-35(48)10-2)56-41(21-19-34)37(43)20-18-31(5)47/h11-13,15,17,22,29-43,45,47-51,53H,9-10,14,16,18-21,23-28H2,1-8H3/t29-,30-,31?,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChI Key KNAZAWGMTPIXBR-COFNEBACSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O11
Molecular Weight 809.10 g/mol
Exact Mass 808.57006336 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-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-ethyl-7,9,13,15-tetrahydroxy-6'-((2R)-2-hydroxybutyl)-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro(2,26-dioxabicyclo(23.3.1)nonacosa-4,18,20-triene-27,2'-oxane)-3-one
RefChem:165283
CHEBI:214192

2D Structure

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2D Structure of Neomaclafungin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7690 76.90%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6530 65.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7762 77.62%
OATP1B3 inhibitior - 0.2164 21.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9206 92.06%
P-glycoprotein inhibitior + 0.7394 73.94%
P-glycoprotein substrate + 0.7910 79.10%
CYP3A4 substrate + 0.7251 72.51%
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 + 0.6916 69.16%
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 - 0.9134 91.34%
Skin irritation - 0.6286 62.86%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7532 75.32%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5053 50.53%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8443 84.43%
Acute Oral Toxicity (c) I 0.3187 31.87%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding - 0.4927 49.27%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.5274 52.74%
PPAR gamma + 0.7336 73.36%
Honey bee toxicity - 0.6209 62.09%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.40% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.05% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.10% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.66% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.35% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.28% 96.38%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL204 P00734 Thrombin 89.99% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.32% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.02% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.17% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.16% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.14% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.90% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.68% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.67% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.46% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.16% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 82.27% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.80% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.47% 96.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.42% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.26% 95.56%

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 139587253
LOTUS LTS0082333
wikiData Q77561111