Hydroisoflavone A

Details

• Internal ID: 9d720ab5-0b83-4b63-9fd8-e4f49ec9b80e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3-(5,6-dihydroxycyclohexen-1-yl)-5,7-dihydroxychromen-4-one
• InChI: InChI=1S/C15H14O6/c16-7-4-11(18)13-12(5-7)21-6-9(15(13)20)8-2-1-3-10(17)14(8)19/h2,4-6,10,14,16-19H,1,3H2
• InChI Key: ZBQQZKLERPLUEV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 3-(5,6-dihydroxycyclohexen-1-yl)-5,7-dihydroxychromen-4-one
• RefChem:147085
• CHEMBL1082087
• SCHEMBL29884838
• CHEBI:227105

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9092	90.92%
Caco-2	-	0.8694	86.94%
Blood Brain Barrier	-	0.6379	63.79%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5767	57.67%
OATP2B1 inhibitior	-	0.6921	69.21%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9071	90.71%
BSEP inhibitior	-	0.8536	85.36%
P-glycoprotein inhibitior	-	0.8793	87.93%
P-glycoprotein substrate	-	0.7908	79.08%
CYP3A4 substrate	+	0.5625	56.25%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	-	0.5723	57.23%
CYP2C9 inhibition	-	0.5311	53.11%
CYP2C19 inhibition	-	0.6433	64.33%
CYP2D6 inhibition	-	0.7798	77.98%
CYP1A2 inhibition	+	0.5052	50.52%
CYP2C8 inhibition	-	0.5667	56.67%
CYP inhibitory promiscuity	-	0.6425	64.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5959	59.59%
Eye corrosion	-	0.9896	98.96%
Eye irritation	+	0.5880	58.80%
Skin irritation	-	0.6865	68.65%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7974	79.74%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	+	0.6476	64.76%
skin sensitisation	-	0.6675	66.75%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6597	65.97%
Acute Oral Toxicity (c)	IV	0.2668	26.68%
Estrogen receptor binding	+	0.8175	81.75%
Androgen receptor binding	+	0.7421	74.21%
Thyroid receptor binding	-	0.4938	49.38%
Glucocorticoid receptor binding	+	0.8099	80.99%
Aromatase binding	+	0.6964	69.64%
PPAR gamma	+	0.8404	84.04%
Honey bee toxicity	-	0.8250	82.50%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8932	89.32%

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	98.44%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.78%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.02%	96.12%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.90%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.71%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.92%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.71%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.10%	96.21%
CHEMBL3194	P02766	Transthyretin	82.97%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.25%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46879793
• LOTUS: LTS0121020
• wikiData: Q105370792