11-Hydroxychromeno[4,3-b]chromene-6,7-dione

Details

• Internal ID: ca4ac72b-d861-4da0-a0a3-883b9f14a565
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 11-hydroxychromeno[4,3-b]chromene-6,7-dione
• InChI: InChI=1S/C16H8O5/c17-10-6-3-5-9-13(18)12-15(21-14(9)10)8-4-1-2-7-11(8)20-16(12)19/h1-7,17H
• InChI Key: OXCHFCIHFMQOCE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₈O₅
• Molecular Weight: 280.23 g/mol
• Exact Mass: 280.03717335 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9509	95.09%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6731	67.31%
OATP2B1 inhibitior	-	0.7122	71.22%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7545	75.45%
P-glycoprotein inhibitior	-	0.8512	85.12%
P-glycoprotein substrate	-	0.8550	85.50%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.7732	77.32%
CYP2C9 inhibition	-	0.8223	82.23%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.6252	62.52%
CYP2C8 inhibition	-	0.7717	77.17%
CYP inhibitory promiscuity	-	0.9581	95.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5568	55.68%
Eye corrosion	-	0.9661	96.61%
Eye irritation	+	0.7665	76.65%
Skin irritation	+	0.6109	61.09%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8866	88.66%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8561	85.61%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5513	55.13%
Acute Oral Toxicity (c)	II	0.5380	53.80%
Estrogen receptor binding	+	0.7436	74.36%
Androgen receptor binding	+	0.7336	73.36%
Thyroid receptor binding	-	0.6295	62.95%
Glucocorticoid receptor binding	+	0.7963	79.63%
Aromatase binding	+	0.7680	76.80%
PPAR gamma	+	0.8723	87.23%
Honey bee toxicity	-	0.8729	87.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8729	87.29%

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	98.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.59%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.19%	93.99%
CHEMBL3959	P16083	Quinone reductase 2	88.23%	89.49%
CHEMBL3401	O75469	Pregnane X receptor	87.49%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.83%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.89%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.37%	96.67%
CHEMBL240	Q12809	HERG	82.06%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.62%	98.75%

Plants that contains it

• Polygala fruticosa

Cross-Links

• PubChem: 14442651
• LOTUS: LTS0145395
• wikiData: Q105202498