Flavonol(1-)

Details

• Internal ID: 39c519c1-5022-4709-afdb-ead8e5408bce
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 4-oxo-2-phenylchromen-3-olate
• SMILES (Canonical): C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[O-]
• SMILES (Isomeric): C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[O-]
• InChI: InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H/p-1
• InChI Key: HVQAJTFOCKOKIN-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₉O₃-
• Molecular Weight: 237.23 g/mol
• Exact Mass: 237.055169145 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• flavonolate
• flavonol oxoanion
• flavonol oxoanions
• a flavonol oxoanion
• 4-oxo-2-phenylchromen-3-olate
• CHEBI:58588
• CHEBI:71993
• Q27139848

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7479	74.79%
OATP2B1 inhibitior	-	0.7266	72.66%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6102	61.02%
P-glycoprotein inhibitior	-	0.7436	74.36%
P-glycoprotein substrate	-	0.9461	94.61%
CYP3A4 substrate	-	0.6041	60.41%
CYP2C9 substrate	-	0.8259	82.59%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	-	0.8126	81.26%
CYP2C9 inhibition	+	0.8327	83.27%
CYP2C19 inhibition	+	0.8131	81.31%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	+	0.9465	94.65%
CYP2C8 inhibition	-	0.7528	75.28%
CYP inhibitory promiscuity	+	0.6127	61.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9718	97.18%
Eye irritation	+	0.9171	91.71%
Skin irritation	+	0.6928	69.28%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8615	86.15%
Micronuclear	+	0.8018	80.18%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7699	76.99%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5799	57.99%
Acute Oral Toxicity (c)	III	0.4608	46.08%
Estrogen receptor binding	+	0.8496	84.96%
Androgen receptor binding	+	0.6436	64.36%
Thyroid receptor binding	+	0.7565	75.65%
Glucocorticoid receptor binding	+	0.8891	88.91%
Aromatase binding	+	0.9192	91.92%
PPAR gamma	+	0.9183	91.83%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9204	92.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	92.51%	95.72%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.19%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.80%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%

Plants that contains it

• Camellia sinensis
• Chelidonium majus
• Chrysanthemum indicum
• Ginkgo biloba
• Sorbaria sorbifolia

Cross-Links

• PubChem: 25201487
• NPASS: NPC93731