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Aspergillusol B

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 5c428151-dc1b-4ff3-a4cc-13e8f90fa10a
Taxonomy Organic acids and derivatives > Organic carbonic acids and derivatives > Carbonic acid diesters
IUPAC Name (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H12O5/c1-6(2)3-4-7-5-8-11(10(14)9(7)13)17-12(15)16-8/h5,8-11,13-14H,1H2,2H3/t8-,9+,10-,11-/m1/s1
InChI Key OFNHXQSEJLXFQB-LMLFDSFASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O5
Molecular Weight 236.22 g/mol
Exact Mass 236.06847348 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aspergillusol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9679 96.79%
Caco-2 - 0.8356 83.56%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6161 61.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9230 92.30%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9473 94.73%
P-glycoprotein inhibitior - 0.9226 92.26%
P-glycoprotein substrate - 0.9101 91.01%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.7988 79.88%
CYP3A4 inhibition - 0.7588 75.88%
CYP2C9 inhibition - 0.8029 80.29%
CYP2C19 inhibition - 0.6621 66.21%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.6391 63.91%
CYP2C8 inhibition - 0.8736 87.36%
CYP inhibitory promiscuity - 0.6969 69.69%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4472 44.72%
Eye corrosion - 0.9406 94.06%
Eye irritation - 0.6933 69.33%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9003 90.03%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7970 79.70%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6337 63.37%
skin sensitisation - 0.7300 73.00%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7318 73.18%
Acute Oral Toxicity (c) III 0.3892 38.92%
Estrogen receptor binding - 0.6619 66.19%
Androgen receptor binding - 0.7225 72.25%
Thyroid receptor binding - 0.6225 62.25%
Glucocorticoid receptor binding - 0.4813 48.13%
Aromatase binding - 0.8357 83.57%
PPAR gamma - 0.7148 71.48%
Honey bee toxicity - 0.7306 73.06%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9598 95.98%

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
CHEMBL4040 P28482 MAP kinase ERK2 96.91% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 87.99% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 87.47% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 82.85% 98.95%

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 139588572
LOTUS LTS0211977
wikiData Q105191288