7-Hydroxyisoflavone

Details

• Internal ID: 5b0d14e4-aaf2-49d5-8a77-7504b506f6ef
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 7-hydroxy-3-phenylchromen-4-one
• InChI: InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
• InChI Key: WMKOZARWBMFKAS-UHFFFAOYSA-N
• Popularity: 121 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₃
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 13057-72-2
• 7-Hydroxy-3-phenyl-4H-chromen-4-one
• 7-hydroxy-3-phenylchromen-4-one
• 7-Hydroxy-3-phenyl-chromen-4-one
• 4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-
• 7-Hydroxy Isoflavone
• MFCD00017701
• 7-Hydroxy-3-phenylchromone
• CHEBI:12256
• NSC607392
• BRN 0193534
• 7-hydroxyisoflavones
• 7-hydroxy-isoflavone
• a 7-hydroxyisoflavone
• Isoflavone, 7-hydroxy-
• 7-hydroxy-3-phenyl-4H-1-benzopyran-4-one
• Maybridge4_003362
• 7-Hydroxy-isoflavone (3b)
• Oprea1_185641
• Oprea1_640640
• 5-18-02-00276 (Beilstein Handbook Reference)
• MLS001049140
• SCHEMBL762528
• CHEMBL491981
• CHEBI:55465
• DTXSID90156626
• BDBM106781
• HMS1530I18
• HMS2271J06
• 7-oxidanyl-3-phenyl-chromen-4-one
• AKOS000122036
• CCG-248052
• NSC-607392
• 7-hydroxy-3-phenyl-1-benzopyran-4-one
• NCGC00175926-01
• AS-42850
• PD158951
• SMR000386965
• SY032959
• FT-0684127
• H1579
• EN300-03235
• 7-Hydroxy-3-phenyl-4H-chromen-4-one, AldrichCPR
• A806102
• A806103
• SR-01000417089
• J-005831
• J-519271
• SR-01000417089-1
• BRD-K18327154-001-01-4
• Q27108950
• Z56175761
• F0196-0870

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.5726	57.26%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8204	82.04%
OATP2B1 inhibitior	-	0.7266	72.66%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7576	75.76%
P-glycoprotein inhibitior	-	0.8269	82.69%
P-glycoprotein substrate	-	0.9379	93.79%
CYP3A4 substrate	-	0.5564	55.64%
CYP2C9 substrate	-	0.8209	82.09%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	+	0.8338	83.38%
CYP2C19 inhibition	+	0.8994	89.94%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9106	91.06%
CYP2C8 inhibition	+	0.5080	50.80%
CYP inhibitory promiscuity	-	0.5077	50.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5562	55.62%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.9726	97.26%
Skin irritation	+	0.7547	75.47%
Skin corrosion	-	0.9931	99.31%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8949	89.49%
Micronuclear	+	0.8418	84.18%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8238	82.38%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6458	64.58%
Acute Oral Toxicity (c)	II	0.4849	48.49%
Estrogen receptor binding	+	0.9701	97.01%
Androgen receptor binding	+	0.9463	94.63%
Thyroid receptor binding	+	0.7294	72.94%
Glucocorticoid receptor binding	+	0.9136	91.36%
Aromatase binding	+	0.9567	95.67%
PPAR gamma	+	0.9161	91.61%
Honey bee toxicity	-	0.9179	91.79%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9167	91.67%

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	98.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.05%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	89.52%	98.35%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.63%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.60%	94.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.01%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.99%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.96%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.28%	92.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.22%	99.17%

Plants that contains it

• Muntingia calabura

Cross-Links

• PubChem: 5376891
• LOTUS: LTS0100485
• wikiData: Q27108950