Hoslundal

Details

• Internal ID: a7dd17d4-1dfb-47ac-ae53-826d50f2bd24
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)acetaldehyde
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)CC=O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)CC=O
• InChI: InChI=1S/C18H14O5/c1-22-15-10-16-17(18(21)12(15)7-8-19)13(20)9-14(23-16)11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3
• InChI Key: XGCZMWGDBJLFPV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₅
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• SCHEMBL15391893
• CHEBI:189229
• LMPK12110172
• 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)acetaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.5251	52.51%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8575	85.75%
OATP2B1 inhibitior	-	0.7258	72.58%
OATP1B1 inhibitior	+	0.8306	83.06%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7150	71.50%
P-glycoprotein inhibitior	+	0.8298	82.98%
P-glycoprotein substrate	-	0.6333	63.33%
CYP3A4 substrate	+	0.5185	51.85%
CYP2C9 substrate	+	0.5994	59.94%
CYP2D6 substrate	-	0.8057	80.57%
CYP3A4 inhibition	-	0.8163	81.63%
CYP2C9 inhibition	+	0.7167	71.67%
CYP2C19 inhibition	+	0.6723	67.23%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	+	0.6768	67.68%
CYP2C8 inhibition	+	0.7638	76.38%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.7572	75.72%
Skin irritation	-	0.7785	77.85%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.6264	62.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6686	66.86%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9406	94.06%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9004	90.04%
Acute Oral Toxicity (c)	III	0.4823	48.23%
Estrogen receptor binding	+	0.9343	93.43%
Androgen receptor binding	+	0.8576	85.76%
Thyroid receptor binding	-	0.5368	53.68%
Glucocorticoid receptor binding	+	0.8173	81.73%
Aromatase binding	+	0.8294	82.94%
PPAR gamma	+	0.7477	74.77%
Honey bee toxicity	-	0.7845	78.45%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8769	87.69%

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	99.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.53%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.40%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.14%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.82%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.31%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.06%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	80.50%	90.20%

Plants that contains it

• Hoslundia opposita

Cross-Links

• PubChem: 15726097
• LOTUS: LTS0085626
• wikiData: Q105327503