3-(1,2-dihydroxyethyl)-3a,6,8,8b-tetrahydroxy-3H-furo[3,4-b][1]benzofuran-1-one

Details

• Internal ID: 46de9316-cdcd-4946-b1d1-8928fdc127fc
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 3-(1,2-dihydroxyethyl)-3a,6,8,8b-tetrahydroxy-3H-furo[3,4-b][1]benzofuran-1-one
• InChI: InChI=1S/C12H12O9/c13-3-6(16)9-12(19)11(18,10(17)20-9)8-5(15)1-4(14)2-7(8)21-12/h1-2,6,9,13-16,18-19H,3H2
• InChI Key: CNGYVGSYKOQCPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₉
• Molecular Weight: 300.22 g/mol
• Exact Mass: 300.04813196 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -2.36
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8215	82.15%
Caco-2	-	0.8971	89.71%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5659	56.59%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9172	91.72%
P-glycoprotein inhibitior	-	0.9582	95.82%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	+	0.5065	50.65%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8155	81.55%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.9461	94.61%
CYP2C19 inhibition	-	0.9323	93.23%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.8655	86.55%
CYP2C8 inhibition	-	0.7417	74.17%
CYP inhibitory promiscuity	-	0.9208	92.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5547	55.47%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.7478	74.78%
Skin irritation	-	0.6831	68.31%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8335	83.35%
Micronuclear	-	0.5027	50.27%
Hepatotoxicity	-	0.6325	63.25%
skin sensitisation	-	0.7064	70.64%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5827	58.27%
Acute Oral Toxicity (c)	III	0.4837	48.37%
Estrogen receptor binding	+	0.7850	78.50%
Androgen receptor binding	+	0.6935	69.35%
Thyroid receptor binding	-	0.5208	52.08%
Glucocorticoid receptor binding	+	0.6525	65.25%
Aromatase binding	+	0.5369	53.69%
PPAR gamma	+	0.6511	65.11%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4750	47.50%

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	96.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.03%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.58%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.70%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.40%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.54%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.53%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.99%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.24%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.65%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76427590
• LOTUS: LTS0029296
• wikiData: Q104965768