4-O-methyl erythrostominone

Details

• Internal ID: 43163985-1854-4113-89e2-a92c63c57875
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (2R,4S)-5,10-dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
• InChI: InChI=1S/C18H18O8/c1-7(19)4-8-5-10(24-2)13-16(22)12-9(20)6-11(25-3)15(21)14(12)17(23)18(13)26-8/h6,8,10,22-23H,4-5H2,1-3H3/t8-,10-/m0/s1
• InChI Key: WIXFPFOILOMAPF-WPRPVWTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₈
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.10016753 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.5126	51.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5690	56.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5584	55.84%
P-glycoprotein inhibitior	-	0.6678	66.78%
P-glycoprotein substrate	-	0.6178	61.78%
CYP3A4 substrate	+	0.5822	58.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	-	0.8667	86.67%
CYP2C9 inhibition	-	0.6495	64.95%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.5859	58.59%
CYP1A2 inhibition	+	0.7830	78.30%
CYP2C8 inhibition	-	0.5570	55.70%
CYP inhibitory promiscuity	+	0.5868	58.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6548	65.48%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.7093	70.93%
Skin irritation	-	0.7470	74.70%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	+	0.6072	60.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.5087	50.87%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.8117	81.17%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.3674	36.74%
Estrogen receptor binding	+	0.7268	72.68%
Androgen receptor binding	+	0.7250	72.50%
Thyroid receptor binding	-	0.7205	72.05%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	-	0.5276	52.76%
PPAR gamma	+	0.6477	64.77%
Honey bee toxicity	-	0.7943	79.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9685	96.85%

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	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.59%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.50%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.82%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.96%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.99%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.33%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.78%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.00%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101036749
• LOTUS: LTS0138049
• wikiData: Q77493042