Nigrolineaisoflavone A

Details

• Internal ID: d37052a1-9263-4411-a3e5-d3f20305c764
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-3-[(2R,3S)-3-hydroxyoxolan-2-yl]chromen-4-one
• InChI: InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2/t8-,13+/m0/s1
• InChI Key: QDTZHTJSNHSYDA-ISVAXAHUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₆
• Molecular Weight: 264.23 g/mol
• Exact Mass: 264.06338810 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 5,7-dihydroxy-3-((2R,3S)-3-hydroxyoxolan-2-yl)chromen-4-one
• 5,7-dihydroxy-3-[(2R,3S)-3-hydroxyoxolan-2-yl]chromen-4-one
• RefChem:165858
• 643026-22-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9353	93.53%
Caco-2	-	0.6244	62.44%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7713	77.13%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.8587	85.87%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8287	82.87%
BSEP inhibitior	-	0.8817	88.17%
P-glycoprotein inhibitior	-	0.8600	86.00%
P-glycoprotein substrate	-	0.8170	81.70%
CYP3A4 substrate	+	0.5951	59.51%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8086	80.86%
CYP3A4 inhibition	-	0.7267	72.67%
CYP2C9 inhibition	-	0.6398	63.98%
CYP2C19 inhibition	-	0.7393	73.93%
CYP2D6 inhibition	-	0.8195	81.95%
CYP1A2 inhibition	-	0.5814	58.14%
CYP2C8 inhibition	-	0.5588	55.88%
CYP inhibitory promiscuity	-	0.7621	76.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.8593	85.93%
Skin irritation	-	0.7505	75.05%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7573	75.73%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6232	62.32%
Acute Oral Toxicity (c)	III	0.4903	49.03%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.6962	69.62%
Thyroid receptor binding	-	0.4896	48.96%
Glucocorticoid receptor binding	+	0.5605	56.05%
Aromatase binding	+	0.5189	51.89%
PPAR gamma	+	0.7530	75.30%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.6483	64.83%

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	98.97%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.79%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.47%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.67%	85.11%

Plants that contains it

• Garcinia nigrolineata

Cross-Links

• PubChem: 11402824
• LOTUS: LTS0228834
• wikiData: Q105218977