Hydroisoflavone B

Details

• Internal ID: c3eef245-f1f5-4441-a029-aa85f4fb8d14
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-3-[(1S,3R,4R)-1,3,4-trihydroxycyclohexyl]chromen-4-one
• SMILES (Canonical): C1CC(CC(C1O)O)(C2=COC3=CC(=CC(=C3C2=O)O)O)O
• SMILES (Isomeric): C1C[C@](C[C@H]([C@@H]1O)O)(C2=COC3=CC(=CC(=C3C2=O)O)O)O
• InChI: InChI=1S/C15H16O7/c16-7-3-10(18)13-12(4-7)22-6-8(14(13)20)15(21)2-1-9(17)11(19)5-15/h3-4,6,9,11,16-19,21H,1-2,5H2/t9-,11-,15+/m1/s1
• InChI Key: LYKJAYDNDPZVTH-OSQNNJELSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₇
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.08960285 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• CHEMBL1081363

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8766	87.66%
Caco-2	-	0.7551	75.51%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7369	73.69%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9108	91.08%
BSEP inhibitior	-	0.7985	79.85%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.7374	73.74%
CYP3A4 substrate	+	0.6118	61.18%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.7422	74.22%
CYP2C9 inhibition	-	0.8359	83.59%
CYP2C19 inhibition	-	0.6621	66.21%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.7078	70.78%
CYP2C8 inhibition	-	0.6404	64.04%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.6281	62.81%
Skin irritation	-	0.6824	68.24%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7483	74.83%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.6775	67.75%
skin sensitisation	-	0.8236	82.36%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4850	48.50%
Acute Oral Toxicity (c)	III	0.4337	43.37%
Estrogen receptor binding	+	0.7861	78.61%
Androgen receptor binding	+	0.6976	69.76%
Thyroid receptor binding	+	0.5667	56.67%
Glucocorticoid receptor binding	+	0.8471	84.71%
Aromatase binding	+	0.7101	71.01%
PPAR gamma	+	0.8744	87.44%
Honey bee toxicity	-	0.8617	86.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9012	90.12%

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	99.54%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.51%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.19%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.12%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.04%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.99%	99.23%
CHEMBL233	P35372	Mu opioid receptor	83.59%	97.93%
CHEMBL4208	P20618	Proteasome component C5	82.90%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.67%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.53%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.84%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%

Plants that contains it

• Kopsia fruticosa
• Kopsia singapurensis
• Kopsia teoi

Cross-Links

• PubChem: 46879794
• LOTUS: LTS0110807
• wikiData: Q105196897