4-(7-hydroxy-4H-chromen-3-yl)benzene-1,3-diol

Details

• Internal ID: 2ef2c731-f95e-47a5-9da4-d4f3589525a3
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Hydroxyisoflavonoids
• IUPAC Name: 4-(7-hydroxy-4H-chromen-3-yl)benzene-1,3-diol
• InChI: InChI=1S/C15H12O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-8,16-18H,5H2
• InChI Key: DJJQWLWXJHJPIH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9542	95.42%
Caco-2	+	0.8372	83.72%
Blood Brain Barrier	-	0.6379	63.79%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5891	58.91%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8153	81.53%
OATP1B3 inhibitior	+	0.8968	89.68%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5704	57.04%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8244	82.44%
CYP3A4 substrate	-	0.5607	56.07%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4295	42.95%
CYP3A4 inhibition	+	0.7906	79.06%
CYP2C9 inhibition	+	0.9523	95.23%
CYP2C19 inhibition	+	0.9288	92.88%
CYP2D6 inhibition	-	0.8008	80.08%
CYP1A2 inhibition	+	0.8934	89.34%
CYP2C8 inhibition	-	0.5937	59.37%
CYP inhibitory promiscuity	+	0.9743	97.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5633	56.33%
Eye corrosion	-	0.9911	99.11%
Eye irritation	+	0.9771	97.71%
Skin irritation	-	0.5608	56.08%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5449	54.49%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7226	72.26%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7552	75.52%
Acute Oral Toxicity (c)	II	0.4220	42.20%
Estrogen receptor binding	+	0.8175	81.75%
Androgen receptor binding	+	0.6474	64.74%
Thyroid receptor binding	+	0.7720	77.20%
Glucocorticoid receptor binding	+	0.7888	78.88%
Aromatase binding	+	0.7938	79.38%
PPAR gamma	+	0.8565	85.65%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9731	97.31%

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	94.46%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.86%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	92.66%	98.35%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.50%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.31%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.65%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.07%	96.09%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	82.67%	97.03%
CHEMBL3194	P02766	Transthyretin	82.11%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.45%	93.40%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.27%	93.10%

Plants that contains it

• Lespedeza homoloba

Cross-Links

• PubChem: 101040114
• LOTUS: LTS0127040
• wikiData: Q105143297