Haginin D

Details

• Internal ID: 68d12a19-14ab-4b9c-9667-d92a07d1af2c
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Hydroxyisoflavonoids
• IUPAC Name: 4-(7-hydroxy-2H-chromen-3-yl)benzene-1,3-diol
• SMILES (Canonical): C1C(=CC2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O
• SMILES (Isomeric): C1C(=CC2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O
• 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/h1-7,16-18H,8H2
• InChI Key: IHOXLUDKLLDPHW-UHFFFAOYSA-N
• Popularity: 1 reference 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): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 7,2',4'-Trihydroxyisoflavene
• SCHEMBL4320833
• LMPK12080062

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9513	95.13%
Caco-2	+	0.8398	83.98%
Blood Brain Barrier	-	0.6701	67.01%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6670	66.70%
OATP2B1 inhibitior	-	0.5732	57.32%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5214	52.14%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	-	0.8034	80.34%
CYP3A4 substrate	-	0.5882	58.82%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.4028	40.28%
CYP3A4 inhibition	+	0.6274	62.74%
CYP2C9 inhibition	+	0.8777	87.77%
CYP2C19 inhibition	+	0.8939	89.39%
CYP2D6 inhibition	-	0.7781	77.81%
CYP1A2 inhibition	+	0.8754	87.54%
CYP2C8 inhibition	-	0.6435	64.35%
CYP inhibitory promiscuity	+	0.9600	96.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6546	65.46%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.9830	98.30%
Skin irritation	-	0.6557	65.57%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5850	58.50%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8052	80.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5676	56.76%
Acute Oral Toxicity (c)	II	0.3383	33.83%
Estrogen receptor binding	+	0.8096	80.96%
Androgen receptor binding	+	0.8573	85.73%
Thyroid receptor binding	+	0.7971	79.71%
Glucocorticoid receptor binding	+	0.7611	76.11%
Aromatase binding	+	0.8275	82.75%
PPAR gamma	+	0.8445	84.45%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9685	96.85%

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	96.54%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.07%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	92.31%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	91.07%	98.35%
CHEMBL3194	P02766	Transthyretin	87.36%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.33%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.59%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.07%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.59%	96.12%
CHEMBL2535	P11166	Glucose transporter	81.41%	98.75%

Plants that contains it

• Lespedeza cyrtobotrya
• Lespedeza homoloba
• Teucrium betonicum

Cross-Links

• PubChem: 14077819
• NPASS: NPC275804
• LOTUS: LTS0090733
• wikiData: Q105113162