Dalparvone

Details

• Internal ID: 74eee6b8-46ff-4391-ab4e-715622deb9f8
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: 5,7-dihydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)chromen-4-one
• InChI: InChI=1S/C17H14O7/c1-22-13-6-14(23-2)11(19)5-9(13)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3
• InChI Key: RFZUQQJZFOHGNF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• RefChem:130829
• CHEMBL2204385
• SCHEMBL31237289

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	+	0.7766	77.66%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6642	66.42%
OATP2B1 inhibitior	+	0.5678	56.78%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6808	68.08%
P-glycoprotein inhibitior	-	0.6200	62.00%
P-glycoprotein substrate	-	0.8728	87.28%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.7817	78.17%
CYP2C9 inhibition	+	0.6258	62.58%
CYP2C19 inhibition	+	0.8187	81.87%
CYP2D6 inhibition	-	0.6249	62.49%
CYP1A2 inhibition	+	0.8668	86.68%
CYP2C8 inhibition	+	0.5819	58.19%
CYP inhibitory promiscuity	+	0.8459	84.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9779	97.79%
Eye irritation	+	0.6801	68.01%
Skin irritation	-	0.6522	65.22%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6565	65.65%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9222	92.22%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6884	68.84%
Acute Oral Toxicity (c)	III	0.5920	59.20%
Estrogen receptor binding	+	0.9545	95.45%
Androgen receptor binding	+	0.6921	69.21%
Thyroid receptor binding	+	0.7567	75.67%
Glucocorticoid receptor binding	+	0.8780	87.80%
Aromatase binding	+	0.7979	79.79%
PPAR gamma	+	0.5254	52.54%
Honey bee toxicity	-	0.8597	85.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.8636	86.36%

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	97.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.95%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.53%	89.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	88.58%	98.21%
CHEMBL2535	P11166	Glucose transporter	87.37%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.36%	99.17%
CHEMBL3194	P02766	Transthyretin	85.90%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.67%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.80%	85.14%

Plants that contains it

• Dalbergia parviflora

Cross-Links

• PubChem: 71459473
• LOTUS: LTS0102934
• wikiData: Q105235720