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Xylogiblactone 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 9416007c-54a9-436f-8cc0-122b0d208b8b
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2R)-4-methyl-2-[(1S,2R,3R)-1,2,3-trihydroxybutyl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H14O5/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8-/m1/s1
InChI Key IRFQGMAASYXYIA-WCTZXXKLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H14O5
Molecular Weight 202.20 g/mol
Exact Mass 202.08412354 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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(2R)-4-methyl-2-((1S,2R,3R)-1,2,3-trihydroxybutyl)-2H-furan-5-one
(2R)-4-methyl-2-[(1S,2R,3R)-1,2,3-trihydroxybutyl]-2H-furan-5-one
RefChem:195524
CHEBI:209449
(2R)-4-methyl-2-[(1S,2R,3R)-1,2,3-trihydroxybutyl]-2H-uran-5-one

2D Structure

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2D Structure of Xylogiblactone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8425 84.25%
Caco-2 - 0.7350 73.50%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6348 63.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9239 92.39%
OATP1B3 inhibitior + 0.9621 96.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9282 92.82%
P-glycoprotein inhibitior - 0.9584 95.84%
P-glycoprotein substrate - 0.9501 95.01%
CYP3A4 substrate - 0.5875 58.75%
CYP2C9 substrate - 0.6211 62.11%
CYP2D6 substrate - 0.8829 88.29%
CYP3A4 inhibition - 0.9074 90.74%
CYP2C9 inhibition - 0.8546 85.46%
CYP2C19 inhibition - 0.8235 82.35%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.7585 75.85%
CYP2C8 inhibition - 0.9824 98.24%
CYP inhibitory promiscuity - 0.7106 71.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4701 47.01%
Eye corrosion - 0.9351 93.51%
Eye irritation - 0.9654 96.54%
Skin irritation - 0.5755 57.55%
Skin corrosion - 0.8635 86.35%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8515 85.15%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.7831 78.31%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4811 48.11%
Acute Oral Toxicity (c) IV 0.5629 56.29%
Estrogen receptor binding - 0.9094 90.94%
Androgen receptor binding - 0.8737 87.37%
Thyroid receptor binding - 0.5709 57.09%
Glucocorticoid receptor binding - 0.8360 83.60%
Aromatase binding - 0.8895 88.95%
PPAR gamma - 0.7650 76.50%
Honey bee toxicity - 0.9030 90.30%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.7692 76.92%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.06% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.61% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.61% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.48% 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 101882366
LOTUS LTS0114009
wikiData Q77518634