Communiol E

Details

• Internal ID: 9f3a4e65-ba12-4800-a450-30e6cc0cfbfd
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S)-1-[(2S,3aR,6R,6aS)-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol
• SMILES (Canonical): CCC(C1CC2CCC(C2O1)CO)O
• SMILES (Isomeric): CC[C@@H]([C@@H]1C[C@H]2CC[C@@H]([C@H]2O1)CO)O
• InChI: InChI=1S/C11H20O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h7-13H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1
• InChI Key: GQMHBRPGCGHEQY-UVOCVTCTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃
• Molecular Weight: 200.27 g/mol
• Exact Mass: 200.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• RefChem:127600
• (1S)-1-((2S,3aR,6R,6aS)-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta(b)furan-2-yl)propan-1-ol
• CHEMBL478810
• CHEBI:221366
• (1S)-1-[(2S,3aR,6R,6aS)-6-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]uran-2-yl]propan-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.5459	54.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4591	45.91%
OATP2B1 inhibitior	-	0.8452	84.52%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9446	94.46%
P-glycoprotein inhibitior	-	0.9601	96.01%
P-glycoprotein substrate	-	0.7816	78.16%
CYP3A4 substrate	-	0.5561	55.61%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.6718	67.18%
CYP3A4 inhibition	-	0.9553	95.53%
CYP2C9 inhibition	-	0.7945	79.45%
CYP2C19 inhibition	-	0.7388	73.88%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.7265	72.65%
CYP2C8 inhibition	-	0.9339	93.39%
CYP inhibitory promiscuity	-	0.8416	84.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5427	54.27%
Eye corrosion	-	0.9505	95.05%
Eye irritation	-	0.6719	67.19%
Skin irritation	-	0.7345	73.45%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6085	60.85%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5823	58.23%
skin sensitisation	-	0.8602	86.02%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4546	45.46%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	-	0.7091	70.91%
Androgen receptor binding	-	0.6267	62.67%
Thyroid receptor binding	-	0.5592	55.92%
Glucocorticoid receptor binding	-	0.5375	53.75%
Aromatase binding	-	0.8134	81.34%
PPAR gamma	-	0.8299	82.99%
Honey bee toxicity	-	0.9371	93.71%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.8488	84.88%

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	97.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.80%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.16%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	87.67%	95.93%
CHEMBL2581	P07339	Cathepsin D	84.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.89%	91.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.66%	98.46%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.41%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.97%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575410
• LOTUS: LTS0037965
• wikiData: Q77570086