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Neomaclafungin I

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 4187da35-7dad-463c-8eb1-3b71899ea586
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]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChI Key QLIMWTMFHLCREQ-HLUAZDPASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O10
Molecular Weight 793.10 g/mol
Exact Mass 792.57514874 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 7.58
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Neomaclafungin I

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 - 0.8627 86.27%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6530 65.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7668 76.68%
OATP1B3 inhibitior - 0.2164 21.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9403 94.03%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.7924 79.24%
CYP3A4 substrate + 0.7274 72.74%
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 + 0.7320 73.20%
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 - 0.9158 91.58%
Skin irritation - 0.6286 62.86%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7333 73.33%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5627 56.27%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7560 75.60%
Acute Oral Toxicity (c) I 0.3187 31.87%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding - 0.4903 49.03%
Glucocorticoid receptor binding + 0.6960 69.60%
Aromatase binding + 0.5410 54.10%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.6579 65.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5318 53.18%
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 99.35% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 99.01% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.13% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.73% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.10% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.42% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.98% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.62% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.60% 97.14%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.29% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.55% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.47% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.46% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.13% 96.77%
CHEMBL204 P00734 Thrombin 84.17% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.03% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.89% 97.29%
CHEMBL1902 P62942 FK506-binding protein 1A 83.48% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.14% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.57% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.49% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.51% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.55% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.13% 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 139585052
LOTUS LTS0263455
wikiData Q77381690