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Asperochramide 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 3c1e91b0-4893-4be0-81f0-e153fcb43ac9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,8aS)-3-[[(3R)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H33N3O4/c1-6-25(4,5)26(14-18-23(32)29-13-7-8-19(29)22(31)27-18)17-11-12-20(30)16(10-9-15(2)3)21(17)28-24(26)33/h6,9,11-12,18-19,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)(H,28,33)/t18-,19-,26+/m0/s1
InChI Key LPZGWSIMFBHBHV-LZJCXSABSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33N3O4
Molecular Weight 451.60 g/mol
Exact Mass 451.24710654 g/mol
Topological Polar Surface Area (TPSA) 98.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Asperochramide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9442 94.42%
Caco-2 - 0.7955 79.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8167 81.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8333 83.33%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8317 83.17%
BSEP inhibitior + 0.6897 68.97%
P-glycoprotein inhibitior - 0.4304 43.04%
P-glycoprotein substrate + 0.6207 62.07%
CYP3A4 substrate + 0.6538 65.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8031 80.31%
CYP3A4 inhibition - 0.7421 74.21%
CYP2C9 inhibition - 0.5897 58.97%
CYP2C19 inhibition - 0.6388 63.88%
CYP2D6 inhibition - 0.8315 83.15%
CYP1A2 inhibition - 0.8188 81.88%
CYP2C8 inhibition + 0.4542 45.42%
CYP inhibitory promiscuity + 0.5244 52.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9770 97.70%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6196 61.96%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8479 84.79%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6399 63.99%
Acute Oral Toxicity (c) III 0.6370 63.70%
Estrogen receptor binding + 0.7082 70.82%
Androgen receptor binding + 0.7081 70.81%
Thyroid receptor binding + 0.6239 62.39%
Glucocorticoid receptor binding + 0.7164 71.64%
Aromatase binding + 0.6116 61.16%
PPAR gamma + 0.6576 65.76%
Honey bee toxicity - 0.8126 81.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9878 98.78%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 97.47% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.81% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.89% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.50% 91.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.82% 97.25%
CHEMBL3524 P56524 Histone deacetylase 4 91.41% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 91.04% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.04% 91.49%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.30% 90.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.28% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.63% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.86% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.44% 93.04%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.17% 82.38%
CHEMBL217 P14416 Dopamine D2 receptor 87.00% 95.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.77% 92.94%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.37% 95.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.54% 96.39%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.32% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.22% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.33% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.42% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.80% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.18% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.08% 91.38%

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 146684071
LOTUS LTS0214397
wikiData Q105155431