1H,3H-Furo[3,4-c]furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro-

Details

• Internal ID: 5ef5aec1-ce74-4bd6-b7c0-940bbb9e5e0a
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
• SMILES (Canonical): C1C2C(COC2O)C(O1)C3=CC4=C(C=C3)OCO4
• SMILES (Isomeric): C1C2C(COC2O)C(O1)C3=CC4=C(C=C3)OCO4
• InChI: InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2
• InChI Key: DRUQKRWRXOUEGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1H,3H-Furo[3,4-c]furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro-
• DTXSID20487450
• 4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.6902	69.02%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7619	76.19%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7600	76.00%
P-glycoprotein inhibitior	-	0.9426	94.26%
P-glycoprotein substrate	-	0.9709	97.09%
CYP3A4 substrate	-	0.5921	59.21%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.7595	75.95%
CYP3A4 inhibition	-	0.6152	61.52%
CYP2C9 inhibition	-	0.5156	51.56%
CYP2C19 inhibition	+	0.5172	51.72%
CYP2D6 inhibition	-	0.7399	73.99%
CYP1A2 inhibition	+	0.6476	64.76%
CYP2C8 inhibition	-	0.8723	87.23%
CYP inhibitory promiscuity	-	0.6483	64.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4539	45.39%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.8302	83.02%
Skin irritation	-	0.6802	68.02%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6800	68.00%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6175	61.75%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5632	56.32%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8025	80.25%
Acute Oral Toxicity (c)	III	0.6239	62.39%
Estrogen receptor binding	-	0.5184	51.84%
Androgen receptor binding	+	0.6273	62.73%
Thyroid receptor binding	+	0.5499	54.99%
Glucocorticoid receptor binding	-	0.5480	54.80%
Aromatase binding	-	0.5912	59.12%
PPAR gamma	+	0.5535	55.35%
Honey bee toxicity	-	0.8891	88.91%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9230	92.30%

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	97.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.07%	96.77%
CHEMBL3438	Q05513	Protein kinase C zeta	87.64%	88.48%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.13%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.59%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.21%	98.95%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 12315236
• NPASS: NPC160850