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Xylogiblactone 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 9364ee29-32b0-46f1-9528-4febc4e341d9
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2R)-2-[(1S,2S,3R)-3-chloro-1,2-dihydroxybutyl]-4-methyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H13ClO4/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8-/m1/s1
InChI Key LXHYBBQOYKTFIL-WCTZXXKLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H13ClO4
Molecular Weight 220.65 g/mol
Exact Mass 220.0502366 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(2R)-2-((1S,2S,3R)-3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one
(2R)-2-[(1S,2S,3R)-3-chloro-1,2-dihydroxybutyl]-4-methyl-2H-furan-5-one
RefChem:195523
CHEBI:206213
(2R)-2-[(1S,2S,3R)-3-chloro-1,2-dihydroxybutyl]-4-methyl-2H-uran-5-one

2D Structure

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2D Structure of Xylogiblactone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9655 96.55%
Caco-2 - 0.5252 52.52%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7046 70.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9207 92.07%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9036 90.36%
P-glycoprotein inhibitior - 0.9485 94.85%
P-glycoprotein substrate - 0.9269 92.69%
CYP3A4 substrate - 0.5539 55.39%
CYP2C9 substrate - 0.6191 61.91%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.9467 94.67%
CYP2C9 inhibition - 0.8630 86.30%
CYP2C19 inhibition - 0.7179 71.79%
CYP2D6 inhibition - 0.8951 89.51%
CYP1A2 inhibition - 0.7581 75.81%
CYP2C8 inhibition - 0.9780 97.80%
CYP inhibitory promiscuity - 0.7878 78.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7801 78.01%
Carcinogenicity (trinary) Danger 0.5936 59.36%
Eye corrosion - 0.8980 89.80%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.5979 59.79%
Skin corrosion - 0.7597 75.97%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8517 85.17%
Micronuclear + 0.5874 58.74%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.7360 73.60%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6731 67.31%
Acute Oral Toxicity (c) III 0.4580 45.80%
Estrogen receptor binding - 0.8191 81.91%
Androgen receptor binding - 0.8603 86.03%
Thyroid receptor binding - 0.5245 52.45%
Glucocorticoid receptor binding - 0.7634 76.34%
Aromatase binding - 0.8446 84.46%
PPAR gamma - 0.7605 76.05%
Honey bee toxicity - 0.8489 84.89%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9092 90.92%

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
CHEMBL3401 O75469 Pregnane X receptor 92.16% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.57% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.83% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.96% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585586
LOTUS LTS0158114
wikiData Q77479473