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Aspergione 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 be779fc8-a209-43cd-b9a6-2f3c294577ed
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 10-methoxy-2,3,8-trimethyl-8,10-dihydro-7H-pyrano[4,3-h]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H18O4/c1-8-7-11-5-6-12-14(17)9(2)10(3)20-15(12)13(11)16(18-4)19-8/h5-6,8,16H,7H2,1-4H3
InChI Key KNTFURPASNMXEY-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18O4
Molecular Weight 274.31 g/mol
Exact Mass 274.12050905 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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10-methoxy-2,3,8-trimethyl-8,10-dihydro-7H-pyrano[4,3-h]chromen-4-one

2D Structure

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2D Structure of Aspergione A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 + 0.8337 83.37%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6072 60.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9806 98.06%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5871 58.71%
P-glycoprotein inhibitior - 0.7144 71.44%
P-glycoprotein substrate - 0.6951 69.51%
CYP3A4 substrate + 0.5456 54.56%
CYP2C9 substrate - 0.6200 62.00%
CYP2D6 substrate - 0.8385 83.85%
CYP3A4 inhibition - 0.7953 79.53%
CYP2C9 inhibition - 0.9081 90.81%
CYP2C19 inhibition - 0.7666 76.66%
CYP2D6 inhibition - 0.8626 86.26%
CYP1A2 inhibition + 0.8396 83.96%
CYP2C8 inhibition - 0.8223 82.23%
CYP inhibitory promiscuity - 0.6610 66.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.5142 51.42%
Eye corrosion - 0.9721 97.21%
Eye irritation - 0.5825 58.25%
Skin irritation - 0.8073 80.73%
Skin corrosion - 0.9841 98.41%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3938 39.38%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8928 89.28%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7406 74.06%
Acute Oral Toxicity (c) III 0.4039 40.39%
Estrogen receptor binding - 0.4826 48.26%
Androgen receptor binding + 0.6486 64.86%
Thyroid receptor binding - 0.6211 62.11%
Glucocorticoid receptor binding + 0.5485 54.85%
Aromatase binding + 0.6159 61.59%
PPAR gamma + 0.7274 72.74%
Honey bee toxicity - 0.8595 85.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9434 94.34%

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 97.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.23% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.69% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.02% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.87% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.28% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.67% 91.49%

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 11807889
LOTUS LTS0207922
wikiData Q105143565