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Harzialactone 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 ab850bd7-d509-4414-9782-e745e4b5a7f8
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (3R,5R)-5-benzyl-3-hydroxyoxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12O3/c12-10-7-9(14-11(10)13)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m1/s1
InChI Key QDWGWZDQSRYLTG-NXEZZACHSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O3
Molecular Weight 192.21 g/mol
Exact Mass 192.078644241 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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(3R,5R)-5-Benzyl-3-hydroxyoxolan-2-one

2D Structure

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2D Structure of Harzialactone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9686 96.86%
Caco-2 + 0.7650 76.50%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.7612 76.12%
OATP2B1 inhibitior - 0.8646 86.46%
OATP1B1 inhibitior + 0.9556 95.56%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9302 93.02%
P-glycoprotein inhibitior - 0.9880 98.80%
P-glycoprotein substrate - 0.9421 94.21%
CYP3A4 substrate - 0.6127 61.27%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.7794 77.94%
CYP3A4 inhibition - 0.9531 95.31%
CYP2C9 inhibition - 0.9638 96.38%
CYP2C19 inhibition - 0.8695 86.95%
CYP2D6 inhibition - 0.9614 96.14%
CYP1A2 inhibition - 0.9302 93.02%
CYP2C8 inhibition - 0.8500 85.00%
CYP inhibitory promiscuity - 0.9015 90.15%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5193 51.93%
Eye corrosion - 0.8480 84.80%
Eye irritation + 0.8121 81.21%
Skin irritation + 0.7195 71.95%
Skin corrosion - 0.8330 83.30%
Ames mutagenesis - 0.5124 51.24%
Human Ether-a-go-go-Related Gene inhibition - 0.7203 72.03%
Micronuclear - 0.5147 51.47%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.6269 62.69%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4526 45.26%
Acute Oral Toxicity (c) III 0.6215 62.15%
Estrogen receptor binding - 0.8442 84.42%
Androgen receptor binding - 0.5470 54.70%
Thyroid receptor binding - 0.9035 90.35%
Glucocorticoid receptor binding - 0.5859 58.59%
Aromatase binding - 0.5647 56.47%
PPAR gamma - 0.6212 62.12%
Honey bee toxicity - 0.9271 92.71%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.5546 55.46%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.12% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.97% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.40% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.82% 96.09%

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 10954384
LOTUS LTS0134330
wikiData Q105244959