Deoxyerythrostominone

Details

• Internal ID: 4da35d4d-872a-4122-be09-447e54ead85c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (2R)-5,10-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
• InChI: InChI=1S/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,20,22H,3-5H2,1-2H3/t8-/m1/s1
• InChI Key: GSFZJZIJMJCRDN-MRVPVSSYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEBI:194115
• Q27896871

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9275	92.75%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7761	77.61%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8753	87.53%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7173	71.73%
BSEP inhibitior	-	0.7131	71.31%
P-glycoprotein inhibitior	-	0.8432	84.32%
P-glycoprotein substrate	-	0.7480	74.80%
CYP3A4 substrate	+	0.5856	58.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8126	81.26%
CYP3A4 inhibition	-	0.6702	67.02%
CYP2C9 inhibition	-	0.6502	65.02%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7385	73.85%
CYP1A2 inhibition	+	0.8490	84.90%
CYP2C8 inhibition	+	0.4555	45.55%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6707	67.07%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.6183	61.83%
Skin irritation	-	0.7608	76.08%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4134	41.34%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5854	58.54%
skin sensitisation	-	0.8126	81.26%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5738	57.38%
Acute Oral Toxicity (c)	III	0.3939	39.39%
Estrogen receptor binding	+	0.7375	73.75%
Androgen receptor binding	+	0.6572	65.72%
Thyroid receptor binding	-	0.7267	72.67%
Glucocorticoid receptor binding	+	0.7498	74.98%
Aromatase binding	-	0.6140	61.40%
PPAR gamma	+	0.7049	70.49%
Honey bee toxicity	-	0.8679	86.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9651	96.51%

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	99.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.44%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.49%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.09%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101036748
• LOTUS: LTS0153807
• wikiData: Q27896871