(8S)-10-hydroxy-4-methoxy-8-methyl-6,8-dihydro-[2]benzofuro[6,5-f][1,3]benzodioxole-5,9-dione

Details

• Internal ID: 1e466d21-39df-4bcc-8401-5688b4c8b857
• Taxonomy: Organoheterocyclic compounds > Naphthofurans > Furanonaphthodioxoles
• IUPAC Name: (8S)-10-hydroxy-4-methoxy-8-methyl-6,8-dihydro-[2]benzofuro[6,5-f][1,3]benzodioxole-5,9-dione
• InChI: InChI=1S/C15H12O7/c1-5-7-6(3-20-5)10(16)9-8(11(7)17)12(18)14-15(13(9)19-2)22-4-21-14/h5,18H,3-4H2,1-2H3/t5-/m0/s1
• InChI Key: MBFRYCJJSFENKV-YFKPBYRVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₇
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.05830272 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.6107	61.07%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7571	75.71%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7600	76.00%
P-glycoprotein inhibitior	-	0.8429	84.29%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	+	0.7216	72.16%
CYP2C9 inhibition	+	0.7879	78.79%
CYP2C19 inhibition	+	0.7523	75.23%
CYP2D6 inhibition	-	0.5740	57.40%
CYP1A2 inhibition	-	0.5159	51.59%
CYP2C8 inhibition	-	0.8508	85.08%
CYP inhibitory promiscuity	+	0.7627	76.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4511	45.11%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.8679	86.79%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7177	71.77%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.6514	65.14%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6200	62.00%
Acute Oral Toxicity (c)	II	0.3441	34.41%
Estrogen receptor binding	+	0.7479	74.79%
Androgen receptor binding	-	0.5771	57.71%
Thyroid receptor binding	-	0.5292	52.92%
Glucocorticoid receptor binding	+	0.8455	84.55%
Aromatase binding	-	0.6426	64.26%
PPAR gamma	+	0.6829	68.29%
Honey bee toxicity	-	0.7810	78.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	97.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.93%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.20%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.28%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.67%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.56%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163035680
• LOTUS: LTS0097572
• wikiData: Q105160715