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Aspilactonol G

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 7333afaf-2752-44d8-9fcd-697f93e3f3cb
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2R)-2-[(1R)-1-hydroxyethyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3/t5-,6+,8+/m0/s1
InChI Key JAAFNWYGLROOGI-SHYZEUOFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H14O4
Molecular Weight 186.20 g/mol
Exact Mass 186.08920892 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(R)-5-((R)-1-Hydroxyethyl)-3-((S)-2-hydroxypropyl)furan-2(5H)-one

2D Structure

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2D Structure of Aspilactonol G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9632 96.32%
Caco-2 - 0.5839 58.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6675 66.75%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9261 92.61%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9570 95.70%
P-glycoprotein inhibitior - 0.9540 95.40%
P-glycoprotein substrate - 0.9450 94.50%
CYP3A4 substrate - 0.6595 65.95%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.9506 95.06%
CYP2C9 inhibition - 0.9243 92.43%
CYP2C19 inhibition - 0.8406 84.06%
CYP2D6 inhibition - 0.9199 91.99%
CYP1A2 inhibition - 0.8830 88.30%
CYP2C8 inhibition - 0.9891 98.91%
CYP inhibitory promiscuity - 0.8535 85.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8951 89.51%
Carcinogenicity (trinary) Non-required 0.5007 50.07%
Eye corrosion - 0.9212 92.12%
Eye irritation - 0.6511 65.11%
Skin irritation - 0.5954 59.54%
Skin corrosion - 0.8421 84.21%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7078 70.78%
Micronuclear - 0.5441 54.41%
Hepatotoxicity + 0.5567 55.67%
skin sensitisation - 0.5950 59.50%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6231 62.31%
Acute Oral Toxicity (c) III 0.4815 48.15%
Estrogen receptor binding - 0.8864 88.64%
Androgen receptor binding - 0.8592 85.92%
Thyroid receptor binding - 0.8087 80.87%
Glucocorticoid receptor binding - 0.9139 91.39%
Aromatase binding - 0.8601 86.01%
PPAR gamma - 0.8692 86.92%
Honey bee toxicity - 0.9385 93.85%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.7247 72.47%

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 95.98% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.48% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.28% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.81% 97.25%

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 38351290
LOTUS LTS0052347
wikiData Q105123621