Wrightiadione

Details

• Internal ID: 642748e3-0df1-4caa-acc4-d229043031e4
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: indeno[2,1-b]chromene-6,11-dione
• InChI: InChI=1S/C16H8O3/c17-14-11-7-3-4-8-12(11)19-16-13(14)9-5-1-2-6-10(9)15(16)18/h1-8H
• InChI Key: CXXCRLLJRGEAJV-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₈O₃
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.047344113 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Benz[b]indeno[1,2-e]pyran-6,11-dione
• 148180-61-4
• KWW2264QDT
• INDENO[2,1-B]CHROMENE-6,11-DIONE
• Benz(b)indeno(1,2-E)pyran-6,11-dione
• Indeno(2,1-b)chromene-6,11-dione
• DTXSID70439666
• RefChem:934242
• DTXCID50390488
• UNII-KWW2264QDT
• CHEMBL3629616
• 6H,11H-Indeno(2,1-b)chromene-6,11-dione
• 6H,11H-INDENO[2,1-B]CHROMENE-6,11-DIONE
• orb2815539
• BDBM50128509
• Benzo[b]indeno[1,2-e]pyran-6,11-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.5399	53.99%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6512	65.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6850	68.50%
P-glycoprotein inhibitior	-	0.7826	78.26%
P-glycoprotein substrate	-	0.8912	89.12%
CYP3A4 substrate	-	0.5146	51.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8074	80.74%
CYP3A4 inhibition	-	0.7124	71.24%
CYP2C9 inhibition	+	0.5837	58.37%
CYP2C19 inhibition	+	0.6704	67.04%
CYP2D6 inhibition	-	0.8092	80.92%
CYP1A2 inhibition	+	0.9772	97.72%
CYP2C8 inhibition	-	0.8320	83.20%
CYP inhibitory promiscuity	-	0.5934	59.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9435	94.35%
Eye irritation	+	0.9261	92.61%
Skin irritation	+	0.7315	73.15%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8608	86.08%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6725	67.25%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6938	69.38%
Acute Oral Toxicity (c)	II	0.5354	53.54%
Estrogen receptor binding	+	0.7520	75.20%
Androgen receptor binding	+	0.7449	74.49%
Thyroid receptor binding	-	0.5219	52.19%
Glucocorticoid receptor binding	+	0.8278	82.78%
Aromatase binding	+	0.8276	82.76%
PPAR gamma	+	0.7120	71.20%
Honey bee toxicity	-	0.7348	73.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8453	84.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.98%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.12%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.32%	96.67%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.91%	85.94%
CHEMBL2535	P11166	Glucose transporter	81.61%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.60%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.50%	83.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.37%	96.00%

Plants that contains it

• Wrightia arborea

Cross-Links

• PubChem: 10422105
• LOTUS: LTS0249478
• wikiData: Q25323855