5'-Hydroxy-pseudobaptigenin

Details

• Internal ID: ef668639-4c7a-410b-bb80-98e5c25e877d
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 7-hydroxy-3-(7-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
• SMILES (Canonical): C1OC2=CC(=CC(=C2O1)O)C3=COC4=C(C3=O)C=CC(=C4)O
• SMILES (Isomeric): C1OC2=CC(=CC(=C2O1)O)C3=COC4=C(C3=O)C=CC(=C4)O
• InChI: InChI=1S/C16H10O6/c17-9-1-2-10-13(5-9)20-6-11(15(10)19)8-3-12(18)16-14(4-8)21-7-22-16/h1-6,17-18H,7H2
• InChI Key: BWIIKTOZYRGJBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₆
• Molecular Weight: 298.25 g/mol
• Exact Mass: 298.04773803 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9455	94.55%
Caco-2	-	0.5441	54.41%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8322	83.22%
OATP2B1 inhibitior	-	0.5760	57.60%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.8872	88.72%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6723	67.23%
P-glycoprotein inhibitior	-	0.7058	70.58%
P-glycoprotein substrate	-	0.8424	84.24%
CYP3A4 substrate	+	0.5408	54.08%
CYP2C9 substrate	-	0.8137	81.37%
CYP2D6 substrate	-	0.8267	82.67%
CYP3A4 inhibition	+	0.5998	59.98%
CYP2C9 inhibition	+	0.8211	82.11%
CYP2C19 inhibition	+	0.5194	51.94%
CYP2D6 inhibition	-	0.6831	68.31%
CYP1A2 inhibition	-	0.5351	53.51%
CYP2C8 inhibition	+	0.4852	48.52%
CYP inhibitory promiscuity	+	0.6864	68.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5447	54.47%
Eye corrosion	-	0.9912	99.12%
Eye irritation	+	0.7757	77.57%
Skin irritation	-	0.6180	61.80%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8651	86.51%
Micronuclear	+	0.8774	87.74%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8524	85.24%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5842	58.42%
Acute Oral Toxicity (c)	III	0.3669	36.69%
Estrogen receptor binding	+	0.9067	90.67%
Androgen receptor binding	+	0.8697	86.97%
Thyroid receptor binding	+	0.5961	59.61%
Glucocorticoid receptor binding	+	0.8234	82.34%
Aromatase binding	+	0.8055	80.55%
PPAR gamma	+	0.8443	84.43%
Honey bee toxicity	-	0.8396	83.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9479	94.79%

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	99.32%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.27%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.50%	96.77%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.71%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.29%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.18%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	85.04%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.51%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.42%	99.23%
CHEMBL3194	P02766	Transthyretin	82.54%	90.71%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.79%	82.67%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.04%	80.78%

Plants that contains it

• Millettia griffoniana

Cross-Links

• PubChem: 46926107
• LOTUS: LTS0193509
• wikiData: Q104947260