Halleridone

Details

• Internal ID: 6c0e0a61-d72e-4103-a86d-d1eded424b39
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
• SMILES (Canonical): C1COC2C1(C=CC(=O)C2)O
• SMILES (Isomeric): C1COC2C1(C=CC(=O)C2)O
• InChI: InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2
• InChI Key: HSGPAWIMHOPPDA-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₃
• Molecular Weight: 154.16 g/mol
• Exact Mass: 154.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 94535-01-0
• 3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
• SCHEMBL10523903
• DTXSID10915459
• AKOS032948562
• FS-7312
• 3a-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one
• 6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-
• B0005-172240

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6611	66.11%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7446	74.46%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9552	95.52%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9674	96.74%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9284	92.84%
CYP3A4 substrate	-	0.5285	52.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.9733	97.33%
CYP2C9 inhibition	-	0.9047	90.47%
CYP2C19 inhibition	-	0.8008	80.08%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.8558	85.58%
CYP2C8 inhibition	-	0.9695	96.95%
CYP inhibitory promiscuity	-	0.9654	96.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5272	52.72%
Eye corrosion	-	0.8909	89.09%
Eye irritation	+	0.9278	92.78%
Skin irritation	-	0.7251	72.51%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7644	76.44%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6704	67.04%
skin sensitisation	-	0.8240	82.40%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5513	55.13%
Acute Oral Toxicity (c)	III	0.6250	62.50%
Estrogen receptor binding	-	0.7168	71.68%
Androgen receptor binding	-	0.7980	79.80%
Thyroid receptor binding	-	0.8489	84.89%
Glucocorticoid receptor binding	-	0.7255	72.55%
Aromatase binding	-	0.8581	85.81%
PPAR gamma	-	0.7000	70.00%
Honey bee toxicity	-	0.9258	92.58%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5946	59.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.12%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%

Plants that contains it

• Abeliophyllum distichum
• Calceolaria hypericina
• Cornus controversa
• Eurya japonica
• Forsythia suspensa
• Halleria lucida
• Incarvillea delavayi
• Incarvillea diffusa
• Incarvillea mairei
• Millingtonia hortensis
• Peltanthera floribunda
• Phyla nodiflora
• Tecoma capensis
• Teucrium decipiens

Cross-Links

• PubChem: 146831
• LOTUS: LTS0161953
• wikiData: Q82886463