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Aspergilasine 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 e7e1b861-b116-44af-95cb-91a20edd58a9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3S,4S,6S,9S,10R,11S,14S,15E,19R,20S,22S,23S,25S,26S,30R,32R,34R,35S,36R,37S)-19,22,23,32-tetrahydroxy-11,12,16,25,34-pentamethyl-9-(2-methylpropyl)-2,21,28-trioxa-8-azadodecacyclo[18.16.1.03,35.04,37.06,10.06,14.022,36.023,30.025,35.026,30.026,34.032,36]heptatriaconta-12,15-diene-5,7,24,31,33-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H49NO12/c1-15(2)10-20-24-18(5)17(4)12-19-11-16(3)8-9-21(44)25-22-23(26(45)37(19,24)32(49)43-20)28-39-33(6)29(46)38(50)31(48)35-13-53-14-36(33,35)34(39,7)30(47)41(35,51)42(52,55-25)40(38,39)27(22)54-28/h11-12,15,18-25,27-28,44,50-52H,8-10,13-14H2,1-7H3,(H,43,49)/b16-11+/t18-,19+,20+,21-,22-,23-,24+,25-,27-,28+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42+/m1/s1
InChI Key PDFZGABKMSFKOU-ASURQDOKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H49NO12
Molecular Weight 759.80 g/mol
Exact Mass 759.32547600 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP -1.10
Atomic LogP (AlogP) 0.34
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aspergilasine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8456 84.56%
Caco-2 - 0.8464 84.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5676 56.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7179 71.79%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.7697 76.97%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.8991 89.91%
CYP2C9 inhibition - 0.8550 85.50%
CYP2C19 inhibition - 0.8597 85.97%
CYP2D6 inhibition - 0.9489 94.89%
CYP1A2 inhibition - 0.8675 86.75%
CYP2C8 inhibition + 0.7130 71.30%
CYP inhibitory promiscuity - 0.9433 94.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4525 45.25%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.7175 71.75%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis - 0.5716 57.16%
Human Ether-a-go-go-Related Gene inhibition - 0.4739 47.39%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5502 55.02%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5885 58.85%
Acute Oral Toxicity (c) III 0.6231 62.31%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding + 0.7709 77.09%
Thyroid receptor binding + 0.5827 58.27%
Glucocorticoid receptor binding + 0.7673 76.73%
Aromatase binding + 0.6624 66.24%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.7098 70.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8466 84.66%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.73% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 94.78% 89.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.13% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.93% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.10% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.81% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.79% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.97% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.60% 93.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.62% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.07% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.75% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.36% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.32% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.55% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.15% 92.32%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.46% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.25% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.88% 88.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.84% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 80.70% 94.73%

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 139591078
LOTUS LTS0075139
wikiData Q105206461