Riccionidin A

Details

• Internal ID: 78e1c255-e744-475e-8dc5-009843a8047a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2,3,8-trihydroxy-[1]benzofuro[3,2-b]chromen-6-ylidene)oxidanium
• InChI: InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5,16-18H/p+1
• InChI Key: PPGXDLKTOHUGAQ-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₉O₆+
• Molecular Weight: 285.23 g/mol
• Exact Mass: 285.03991300 g/mol
• Topological Polar Surface Area (TPSA): 80.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 155518-34-6
• (2,3,8-trihydroxy-[1]benzofuro[3,2-b]chromen-6-ylidene)oxidanium
• C08728
• CHEBI:8851
• DTXSID20331626
• LMPK12010445
• Q27108160

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7752	77.52%
Caco-2	+	0.5259	52.59%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5425	54.25%
OATP2B1 inhibitior	-	0.5523	55.23%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8132	81.32%
P-glycoprotein inhibitior	-	0.8906	89.06%
P-glycoprotein substrate	-	0.8365	83.65%
CYP3A4 substrate	-	0.5524	55.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7921	79.21%
CYP3A4 inhibition	+	0.6788	67.88%
CYP2C9 inhibition	-	0.7325	73.25%
CYP2C19 inhibition	-	0.7069	70.69%
CYP2D6 inhibition	-	0.7559	75.59%
CYP1A2 inhibition	+	0.9039	90.39%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5347	53.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5590	55.90%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.8476	84.76%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9123	91.23%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	-	0.6830	68.30%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4697	46.97%
Acute Oral Toxicity (c)	II	0.5457	54.57%
Estrogen receptor binding	+	0.8616	86.16%
Androgen receptor binding	+	0.8616	86.16%
Thyroid receptor binding	+	0.6823	68.23%
Glucocorticoid receptor binding	+	0.9113	91.13%
Aromatase binding	+	0.7854	78.54%
PPAR gamma	+	0.9198	91.98%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8950	89.50%

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	97.72%	91.11%
CHEMBL3194	P02766	Transthyretin	86.63%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.12%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%

Plants that contains it

• Marchantia polymorpha
• Rhus chinensis

Cross-Links

• PubChem: 441775
• LOTUS: LTS0219764
• wikiData: Q104909216