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13-Demethoxyascomycin

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 4f26de90-27d4-4d25-892b-2eaaf349f7f9
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-27(5)42(50,54-35)39(47)40(48)43-17-11-10-12-31(43)41(49)53-38(28(6)33(45)23-34(30)46)26(4)21-29-14-15-32(44)36(22-29)51-7/h19,21,25,27-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,26-21+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
InChI Key NQOSTUJJRNZJSF-OGNDCYJKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H67NO11
Molecular Weight 762.00 g/mol
Exact Mass 761.47141195 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-Demethoxyascomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4679 46.79%
Caco-2 - 0.8407 84.07%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5924 59.24%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9336 93.36%
P-glycoprotein inhibitior + 0.7825 78.25%
P-glycoprotein substrate + 0.8774 87.74%
CYP3A4 substrate + 0.7564 75.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.8756 87.56%
CYP2C9 inhibition - 0.9009 90.09%
CYP2C19 inhibition - 0.8980 89.80%
CYP2D6 inhibition - 0.9273 92.73%
CYP1A2 inhibition - 0.8911 89.11%
CYP2C8 inhibition + 0.6352 63.52%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4705 47.05%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4310 43.10%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6940 69.40%
skin sensitisation - 0.8770 87.70%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.5601 56.01%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.8568 85.68%
Androgen receptor binding + 0.8307 83.07%
Thyroid receptor binding - 0.4943 49.43%
Glucocorticoid receptor binding + 0.7471 74.71%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.7453 74.53%
Honey bee toxicity - 0.6516 65.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8161 81.61%

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
CHEMBL1902 P62942 FK506-binding protein 1A 99.85% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.26% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.51% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 90.99% 88.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.98% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.44% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.19% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.17% 91.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.45% 97.25%
CHEMBL1871 P10275 Androgen Receptor 85.36% 96.43%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.04% 98.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.87% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.49% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.15% 96.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.38% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.66% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.24% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.13% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.23% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.11% 96.90%

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 139586864
LOTUS LTS0179120
wikiData Q105140515