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Neomaclafungin A

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 da596e1a-36fd-42c0-9921-8c4b3bf6778e
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-hydroxypropyl]-29-(3-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/C44H76O11/c1-8-33-14-11-9-10-12-16-36(47)31(5)37(48)25-34(52-7)26-38(49)32(6)43(51)29(3)17-20-42(50)53-41-27-44(22-21-28(2)40(55-44)24-30(4)46)54-39(19-18-33)35(41)15-13-23-45/h9-11,14,17,20,28-41,43,45-49,51H,8,12-13,15-16,18-19,21-27H2,1-7H3/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
InChI Key CZYYOXFXSUDWRV-FZRHHGSDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76O11
Molecular Weight 781.10 g/mol
Exact Mass 780.53876324 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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RefChem:927630
34-deoxy-34,36-didesmethylmaclafungin
(1S,4E,5'S,6R,6'S,7R,8R,9S,11S,13R,14S,15S,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-((2R)-2-hydroxypropyl)-29-(3-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,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-((2R)-2-hydroxypropyl)-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro(2,26-dioxabicyclo(23.3.1)nonacosa-4,18,20-triene-27,2'-oxane)-3-one
CHEBI:197866
(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-hydroxypropyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

2D Structure

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2D Structure of Neomaclafungin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6979 69.79%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7238 72.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7720 77.20%
OATP1B3 inhibitior + 0.8449 84.49%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9419 94.19%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.7852 78.52%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8923 89.23%
CYP3A4 inhibition - 0.5555 55.55%
CYP2C9 inhibition - 0.9006 90.06%
CYP2C19 inhibition - 0.8642 86.42%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.7233 72.33%
CYP inhibitory promiscuity - 0.9264 92.64%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7405 74.05%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7553 75.53%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5178 51.78%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7791 77.91%
Acute Oral Toxicity (c) III 0.4247 42.47%
Estrogen receptor binding + 0.8035 80.35%
Androgen receptor binding + 0.7066 70.66%
Thyroid receptor binding - 0.5095 50.95%
Glucocorticoid receptor binding + 0.6808 68.08%
Aromatase binding + 0.5274 52.74%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.6333 63.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8902 89.02%

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 98.61% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL204 P00734 Thrombin 96.83% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.26% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 90.45% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 90.28% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.72% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.55% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.37% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.83% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.57% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.69% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.12% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.03% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.85% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.74% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.52% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.33% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.58% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.41% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 80.78% 97.05%

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 139583190
LOTUS LTS0275041
wikiData Q75056857