5-Hydroxy-2-(2-hydroxypropyl)chromen-4-one

Details

• Internal ID: 7841e1ea-0e9d-4337-a411-708ddeb0d06a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-2-(2-hydroxypropyl)chromen-4-one
• SMILES (Canonical): CC(CC1=CC(=O)C2=C(C=CC=C2O1)O)O
• SMILES (Isomeric): CC(CC1=CC(=O)C2=C(C=CC=C2O1)O)O
• InChI: InChI=1S/C12H12O4/c1-7(13)5-8-6-10(15)12-9(14)3-2-4-11(12)16-8/h2-4,6-7,13-14H,5H2,1H3
• InChI Key: BEBIIRLVYJMQOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.8187	81.87%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5723	57.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9849	98.49%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9118	91.18%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.8758	87.58%
CYP3A4 substrate	-	0.6060	60.60%
CYP2C9 substrate	-	0.5797	57.97%
CYP2D6 substrate	-	0.8089	80.89%
CYP3A4 inhibition	+	0.5455	54.55%
CYP2C9 inhibition	-	0.8130	81.30%
CYP2C19 inhibition	-	0.7031	70.31%
CYP2D6 inhibition	-	0.8701	87.01%
CYP1A2 inhibition	+	0.7911	79.11%
CYP2C8 inhibition	-	0.9273	92.73%
CYP inhibitory promiscuity	-	0.7408	74.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5163	51.63%
Eye corrosion	-	0.9775	97.75%
Eye irritation	+	0.5850	58.50%
Skin irritation	-	0.6507	65.07%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8191	81.91%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7587	75.87%
Acute Oral Toxicity (c)	III	0.6958	69.58%
Estrogen receptor binding	+	0.5678	56.78%
Androgen receptor binding	+	0.6577	65.77%
Thyroid receptor binding	-	0.5693	56.93%
Glucocorticoid receptor binding	+	0.6176	61.76%
Aromatase binding	+	0.5645	56.45%
PPAR gamma	+	0.6216	62.16%
Honey bee toxicity	-	0.9545	95.45%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7784	77.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.33%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.86%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.74%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.69%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.97%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.30%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.04%	93.99%
CHEMBL2535	P11166	Glucose transporter	82.86%	98.75%

Plants that contains it

• Ocotea corymbosa

Cross-Links

• PubChem: 73049853
• LOTUS: LTS0068838
• wikiData: Q103816667