Communiol D

Details

• Internal ID: 3eea121a-a464-4cb0-9d68-57645261590b
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S)-1-[(2R,3aR,5S,6aS)-2-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol
• InChI: InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3/t7-,8+,9+,10+,11+/m1/s1
• InChI Key: PYTGTFSBNRHFEC-NMUGVGKYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₄
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 4
• 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	+	0.9422	94.22%
Caco-2	-	0.5570	55.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5099	50.99%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9285	92.85%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9578	95.78%
P-glycoprotein substrate	-	0.7847	78.47%
CYP3A4 substrate	-	0.5434	54.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	-	0.9347	93.47%
CYP2C9 inhibition	-	0.8675	86.75%
CYP2C19 inhibition	-	0.8429	84.29%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8083	80.83%
CYP2C8 inhibition	-	0.8890	88.90%
CYP inhibitory promiscuity	-	0.9210	92.10%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5446	54.46%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.8029	80.29%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6595	65.95%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6272	62.72%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5540	55.40%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	-	0.6806	68.06%
Androgen receptor binding	-	0.8220	82.20%
Thyroid receptor binding	-	0.5179	51.79%
Glucocorticoid receptor binding	-	0.5687	56.87%
Aromatase binding	-	0.6862	68.62%
PPAR gamma	-	0.6946	69.46%
Honey bee toxicity	-	0.9250	92.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.7317	73.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.88%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.17%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.06%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.77%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.68%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	82.47%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.80%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.49%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11298887
• LOTUS: LTS0135312
• wikiData: Q77424287